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<article article-type="research-article" dtd-version="1.3" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xml:lang="en"><front><journal-meta><journal-id journal-id-type="publisher-id">najo</journal-id><journal-title-group><journal-title xml:lang="en">Nanosystems: Physics, Chemistry, Mathematics</journal-title><trans-title-group xml:lang="ru"><trans-title>Наносистемы: физика, химия, математика</trans-title></trans-title-group></journal-title-group><issn pub-type="ppub">2220-8054</issn><issn pub-type="epub">2305-7971</issn><publisher><publisher-name>Университет ИТМО</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="doi">10.17586/2220-8054-2022-13-3-274-284</article-id><article-id custom-type="elpub" pub-id-type="custom">najo-238</article-id><article-categories><subj-group subj-group-type="heading"><subject>Research Article</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="ru"><subject>Статьи</subject></subj-group></article-categories><title-group><article-title>Assessment of structural changes in proteins and surrounding water molecules in solution according to SAXS and MD data</article-title><trans-title-group xml:lang="ru"><trans-title></trans-title></trans-title-group></title-group><contrib-group><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="western" xml:lang="en"><surname>Smirnov</surname><given-names>A. V.</given-names></name></name-alternatives><email xlink:type="simple">smirnav_2@mail.ru</email><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="western" xml:lang="en"><surname>Semenov</surname><given-names>A. M.</given-names></name></name-alternatives><email xlink:type="simple">andy_semenov@mail.ru</email><xref ref-type="aff" rid="aff-2"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="western" xml:lang="en"><surname>Porozov</surname><given-names>Yu. B.</given-names></name></name-alternatives><email xlink:type="simple">yuri.porozov@gmail.com</email><xref ref-type="aff" rid="aff-3"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="western" xml:lang="en"><surname>Fedorov</surname><given-names>B. A.</given-names></name></name-alternatives><email xlink:type="simple">borfedorov1@gmail.com</email><xref ref-type="aff" rid="aff-1"/></contrib></contrib-group><aff xml:lang="en" id="aff-1"><institution>ITMO University</institution><country>Russian Federation</country></aff><aff xml:lang="en" id="aff-2"><institution>Alferov University Russian Academy of Sciences; Voronezh State University</institution><country>Russian Federation</country></aff><aff xml:lang="en" id="aff-3"><institution>Sechenov First Moscow State Medical University; Sirius University of Science and Technology</institution><country>Russian Federation</country></aff><pub-date pub-type="collection"><year>2022</year></pub-date><pub-date pub-type="epub"><day>06</day><month>06</month><year>2025</year></pub-date><volume>13</volume><issue>3</issue><fpage>274</fpage><lpage>284</lpage><permissions><copyright-statement>Copyright &amp;#x00A9; Smirnov A.V., Semenov A.M., Porozov Y.B., Fedorov B.A., 2025</copyright-statement><copyright-year>2025</copyright-year><copyright-holder xml:lang="ru">Smirnov A.V., Semenov A.M., Porozov Y.B., Fedorov B.A.</copyright-holder><copyright-holder xml:lang="en">Smirnov A.V., Semenov A.M., Porozov Y.B., Fedorov B.A.</copyright-holder><license xml:lang="ru" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>Данная работа распространяется под лицензией Creative Commons Attribution 4.0.</license-p></license><license xml:lang="en" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>This work is licensed under a Creative Commons Attribution 4.0 License.</license-p></license></permissions><self-uri xlink:href="https://nanojournal.ifmo.ru/jour/article/view/238">https://nanojournal.ifmo.ru/jour/article/view/238</self-uri><abstract><p>The SASPAR program for calculation of SAXS of proteins in solution uses trajectories of molecular dynamics (MD) and an explicit solvent model. The program allows one to take into account real interactions of solvent molecules both between each other and with the protein molecule. The previously developed SAS-CUBE program (the “cube method”) is also used, it assumes that the protein structures in crystal and in solution coincide, and the water surrounding the proteins is considered as a homogeneous continuum. Using these programs, SAXS curves were calculated for 18 proteins of different molecular weights and then compared with one another and with the corresponding experimental scattering curves. “Vacuum” SAXS curves (i.e., without taking into account the surrounding water) were also calculated for each protein for two approaches: a) based on the coordinates of protein atoms in crystal and b) based on the coordinates of protein atoms for each MD frame with further averaging of the intensities from all the frames. 1) It was shown that for the 14 single-domain proteins considered, the “vacuum” scattering curves calculated by two methods coincide well for almost each protein. Hence, the structure of the studied proteins in a solution is similar to their structure in a crystal and, therefore, the presence of the surrounding water molecules does not alter the protein structure itself signi cantly. The SASPAR- and SASCUBE-curves coincide well only in two cases (i.e., water is only slightly structured near the protein surface), but in the other cases these curves are markedly different, which indicates the structuredness of the water near the protein surface, although to a different extent. 2) It was shown that for the 4 multi-domain proteins considered, their “vacuum” scattering curves, calculated with the two methods indicated above, differ noticeably, which is an evidence that their crystalline and “water” struc- tures are different. It was also shown that the most of the calculated curves coincide well with the experimental ones.</p></abstract><kwd-group xml:lang="en"><kwd>small-angle X-ray solution scattering</kwd><kwd>molecular dynamics</kwd><kwd>protein structure in solution</kwd><kwd>water structure</kwd></kwd-group></article-meta></front><back><ref-list><title>References</title><ref id="cit1"><label>1</label><citation-alternatives><mixed-citation xml:lang="ru">Ninio J., Luzzati V., Yaniv M.Comparative Small-Angle X-Ray Scattering Studies on Unacylated, Acylated and Cross-Linked Escherichia Coli Transfer RNAIVal. Journal of Molecular Biology, 1972, 71(2), P. 217-229.</mixed-citation><mixed-citation xml:lang="en">Ninio J., Luzzati V., Yaniv M.Comparative Small-Angle X-Ray Scattering Studies on Unacylated, Acylated and Cross-Linked Escherichia Coli Transfer RNAIVal. Journal of Molecular Biology, 1972, 71(2), P. 217-229.</mixed-citation></citation-alternatives></ref><ref id="cit2"><label>2</label><citation-alternatives><mixed-citation xml:lang="ru">Fedorov B.A., Denesyuk A.I. Large-Angle X-Ray Diffuse Scattering, a New Method for Investigating Changes in the Conformation of Globular Proteins in Solutions. J. Appl. Cryst., 1978, 11(5), P. 473-477.</mixed-citation><mixed-citation xml:lang="en">Fedorov B.A., Denesyuk A.I. Large-Angle X-Ray Diffuse Scattering, a New Method for Investigating Changes in the Conformation of Globular Proteins in Solutions. J. Appl. Cryst., 1978, 11(5), P. 473-477.</mixed-citation></citation-alternatives></ref><ref id="cit3"><label>3</label><citation-alternatives><mixed-citation xml:lang="ru">Pavlov M.Yu., Fedorov B.A. Improved Technique for Calculating X-Ray Scattering Intensity of Biopolymers in Solution: Evaluation of the Form, Volume, and Surface of a Particle. Biopolymers, 1983, 22(6), P. 1507-1522.</mixed-citation><mixed-citation xml:lang="en">Pavlov M.Yu., Fedorov B.A. Improved Technique for Calculating X-Ray Scattering Intensity of Biopolymers in Solution: Evaluation of the Form, Volume, and Surface of a Particle. Biopolymers, 1983, 22(6), P. 1507-1522.</mixed-citation></citation-alternatives></ref><ref id="cit4"><label>4</label><citation-alternatives><mixed-citation xml:lang="ru">Valentini E., Kikhney A.G., Previtali G., Jeffries C.M., Svergun D.I. SASBDB, a Repository for Biological Small-Angle Scattering Data. Nucleic Acids Res., 2015, 43(D1), P. D357-D363.</mixed-citation><mixed-citation xml:lang="en">Valentini E., Kikhney A.G., Previtali G., Jeffries C.M., Svergun D.I. SASBDB, a Repository for Biological Small-Angle Scattering Data. Nucleic Acids Res., 2015, 43(D1), P. D357-D363.</mixed-citation></citation-alternatives></ref><ref id="cit5"><label>5</label><citation-alternatives><mixed-citation xml:lang="ru">Hura G.L., Menon A.L., Hammel M., Rambo R.P., Poole II F.L., Tsutakawa S.E., Jenney Jr F.E., Classen S., Frankel K.A., Hopkins R.C., Yang S., Scott J.W., Dillard B.D., Adams M.W.W., Tainer J.A. Robust, High-Throughput Solution Structural Analyses by Small Angle X-Ray Scattering (SAXS). Nat Methods, 2009, 6(8), P. 606-612.</mixed-citation><mixed-citation xml:lang="en">Hura G.L., Menon A.L., Hammel M., Rambo R.P., Poole II F.L., Tsutakawa S.E., Jenney Jr F.E., Classen S., Frankel K.A., Hopkins R.C., Yang S., Scott J.W., Dillard B.D., Adams M.W.W., Tainer J.A. Robust, High-Throughput Solution Structural Analyses by Small Angle X-Ray Scattering (SAXS). Nat Methods, 2009, 6(8), P. 606-612.</mixed-citation></citation-alternatives></ref><ref id="cit6"><label>6</label><citation-alternatives><mixed-citation xml:lang="ru">Fedorov B.A., Smirnov A.V., Yaroshenko V.V., Porozov Yu.B. SASCUBE: An Updated Method of Cubes for Calculation of the Intensity of X-Ray Scattering by Biopolymers in Solution. BIOPHYSICS, 2019, 64(1), P. 38-48.</mixed-citation><mixed-citation xml:lang="en">Fedorov B.A., Smirnov A.V., Yaroshenko V.V., Porozov Yu.B. SASCUBE: An Updated Method of Cubes for Calculation of the Intensity of X-Ray Scattering by Biopolymers in Solution. BIOPHYSICS, 2019, 64(1), P. 38-48.</mixed-citation></citation-alternatives></ref><ref id="cit7"><label>7</label><citation-alternatives><mixed-citation xml:lang="ru">https://sourceforge.net/projects/sascube</mixed-citation><mixed-citation xml:lang="en">https://sourceforge.net/projects/sascube</mixed-citation></citation-alternatives></ref><ref id="cit8"><label>8</label><citation-alternatives><mixed-citation xml:lang="ru">Svergun D., Barberato C., Koch M.H.J. CRYSOL - a Program to Evaluate X-Ray Solution Scattering of Biological Macromolecules from Atomic Coordinates. J. Appl. Cryst., 1995, 28(6), P. 768-773.</mixed-citation><mixed-citation xml:lang="en">Svergun D., Barberato C., Koch M.H.J. CRYSOL - a Program to Evaluate X-Ray Solution Scattering of Biological Macromolecules from Atomic Coordinates. J. Appl. Cryst., 1995, 28(6), P. 768-773.</mixed-citation></citation-alternatives></ref><ref id="cit9"><label>9</label><citation-alternatives><mixed-citation xml:lang="ru">Bardhan J., Park S., Makowski L. SoftWAXS: A Computational Tool for Modeling Wide-Angle X-Ray Solution Scattering from Biomolecules. Journal of applied crystallography, 2009, 42, P. 932-943.</mixed-citation><mixed-citation xml:lang="en">Bardhan J., Park S., Makowski L. SoftWAXS: A Computational Tool for Modeling Wide-Angle X-Ray Solution Scattering from Biomolecules. Journal of applied crystallography, 2009, 42, P. 932-943.</mixed-citation></citation-alternatives></ref><ref id="cit10"><label>10</label><citation-alternatives><mixed-citation xml:lang="ru">Liu H., Hexemer A., Zwart P.H. The Small Angle Scattering ToolBox (SASTBX): An Open-Source Software for Biomolecular Small-Angle Scattering. J. Appl. Cryst., 2012, 45(4), P. 587-593.</mixed-citation><mixed-citation xml:lang="en">Liu H., Hexemer A., Zwart P.H. The Small Angle Scattering ToolBox (SASTBX): An Open-Source Software for Biomolecular Small-Angle Scattering. J. Appl. Cryst., 2012, 45(4), P. 587-593.</mixed-citation></citation-alternatives></ref><ref id="cit11"><label>11</label><citation-alternatives><mixed-citation xml:lang="ru">Svergun D.I., Richard S., Koch M.H.J., Sayers Z., Kuprin S., Zaccai G. Protein Hydration in Solution: Experimental Observation by x-Ray and Neutron Scattering. PNAS, 1998, 95(5), P. 2267-2272.</mixed-citation><mixed-citation xml:lang="en">Svergun D.I., Richard S., Koch M.H.J., Sayers Z., Kuprin S., Zaccai G. Protein Hydration in Solution: Experimental Observation by x-Ray and Neutron Scattering. PNAS, 1998, 95(5), P. 2267-2272.</mixed-citation></citation-alternatives></ref><ref id="cit12"><label>12</label><citation-alternatives><mixed-citation xml:lang="ru">Schneidman-Duhovny D., Hammel M., Tainer J.A., Sali A. FoXS, FoXSDock and MultiFoXS: Single-State and Multi-State Structural Modeling of Proteins and Their Complexes Based on SAXS Pro les. Nucleic Acids Research, 2016, 44(W1), P. W424-W429.</mixed-citation><mixed-citation xml:lang="en">Schneidman-Duhovny D., Hammel M., Tainer J.A., Sali A. FoXS, FoXSDock and MultiFoXS: Single-State and Multi-State Structural Modeling of Proteins and Their Complexes Based on SAXS Pro les. Nucleic Acids Research, 2016, 44(W1), P. W424-W429.</mixed-citation></citation-alternatives></ref><ref id="cit13"><label>13</label><citation-alternatives><mixed-citation xml:lang="ru">Park S., Bardhan J.P., Roux B., Makowski L. Simulated X-Ray Scattering of Protein Solutions Using Explicit-Solvent Models. J. Chem. Phys., 2009, 130(13), 134114.</mixed-citation><mixed-citation xml:lang="en">Park S., Bardhan J.P., Roux B., Makowski L. Simulated X-Ray Scattering of Protein Solutions Using Explicit-Solvent Models. J. Chem. Phys., 2009, 130(13), 134114.</mixed-citation></citation-alternatives></ref><ref id="cit14"><label>14</label><citation-alternatives><mixed-citation xml:lang="ru">Oroguchi T., Ikeguchi M. MD-SAXS Method with Nonspherical Boundaries. Chemical Physics Letters, 2012, 541, P. 117-121.</mixed-citation><mixed-citation xml:lang="en">Oroguchi T., Ikeguchi M. MD-SAXS Method with Nonspherical Boundaries. Chemical Physics Letters, 2012, 541, P. 117-121.</mixed-citation></citation-alternatives></ref><ref id="cit15"><label>15</label><citation-alternatives><mixed-citation xml:lang="ru">Ko nger J., Hummer G. Atomic-Resolution Structural Information from Scattering Experiments on Macromolecules in Solution. Phys. Rev. E, 2013, 87(5), 052712.</mixed-citation><mixed-citation xml:lang="en">Ko nger J., Hummer G. Atomic-Resolution Structural Information from Scattering Experiments on Macromolecules in Solution. Phys. Rev. E, 2013, 87(5), 052712.</mixed-citation></citation-alternatives></ref><ref id="cit16"><label>16</label><citation-alternatives><mixed-citation xml:lang="ru">Knight C.J., Hub J.S. WAXSiS: A Web Server for the Calculation of SAXS/WAXS Curves Based on Explicit-Solvent Molecular Dynamics. Nucleic Acids Research, 2015, 43(W1), P. W225-W230.</mixed-citation><mixed-citation xml:lang="en">Knight C.J., Hub J.S. WAXSiS: A Web Server for the Calculation of SAXS/WAXS Curves Based on Explicit-Solvent Molecular Dynamics. Nucleic Acids Research, 2015, 43(W1), P. W225-W230.</mixed-citation></citation-alternatives></ref><ref id="cit17"><label>17</label><citation-alternatives><mixed-citation xml:lang="ru">Grishaev A., Guo L., Irving T., Bax A. Improved Fitting of Solution X-Ray Scattering Data to Macromolecular Structures and Structural Ensembles by Explicit Water Modeling. J. Am. Chem. Soc., 2010, 132(44), P. 15484-15486.</mixed-citation><mixed-citation xml:lang="en">Grishaev A., Guo L., Irving T., Bax A. Improved Fitting of Solution X-Ray Scattering Data to Macromolecular Structures and Structural Ensembles by Explicit Water Modeling. J. Am. Chem. Soc., 2010, 132(44), P. 15484-15486.</mixed-citation></citation-alternatives></ref><ref id="cit18"><label>18</label><citation-alternatives><mixed-citation xml:lang="ru">Chen P., Hub J.S. Validating Solution Ensembles from Molecular Dynamics Simulation by Wide-Angle X-Ray Scattering Data. Biophysical Journal, 2014, 107(2), P. 435-447.</mixed-citation><mixed-citation xml:lang="en">Chen P., Hub J.S. Validating Solution Ensembles from Molecular Dynamics Simulation by Wide-Angle X-Ray Scattering Data. Biophysical Journal, 2014, 107(2), P. 435-447.</mixed-citation></citation-alternatives></ref><ref id="cit19"><label>19</label><citation-alternatives><mixed-citation xml:lang="ru">https://github.com/andy-biochem/saspar2</mixed-citation><mixed-citation xml:lang="en">https://github.com/andy-biochem/saspar2</mixed-citation></citation-alternatives></ref><ref id="cit20"><label>20</label><citation-alternatives><mixed-citation xml:lang="ru">Berman H., Battistuz T., Bhat T., Bluhm W., Bourne P., Burkhardt K., Feng Z., Gilliland G., Iype L., Jain S., Fagan P., Marvin J., Padilla D., Ravichandran V., Schneider B., Thanki N. Weissig, H.; Westbrook, J.; Zardecki, C. The Protein Data Bank. Acta crystallographica. Section D, Biological crystallography, 2002, 58, P. 899-907.</mixed-citation><mixed-citation xml:lang="en">Berman H., Battistuz T., Bhat T., Bluhm W., Bourne P., Burkhardt K., Feng Z., Gilliland G., Iype L., Jain S., Fagan P., Marvin J., Padilla D., Ravichandran V., Schneider B., Thanki N. Weissig, H.; Westbrook, J.; Zardecki, C. The Protein Data Bank. Acta crystallographica. Section D, Biological crystallography, 2002, 58, P. 899-907.</mixed-citation></citation-alternatives></ref><ref id="cit21"><label>21</label><citation-alternatives><mixed-citation xml:lang="ru">Berman H.M., Westbrook J., Feng Z., Gilliland G., Bhat T. N., Weissig H., Shindyalov I.N., Bourne P.E. The Protein Data Bank. Nucleic Acids Research, 2000, 28(1), P. 235-242.</mixed-citation><mixed-citation xml:lang="en">Berman H.M., Westbrook J., Feng Z., Gilliland G., Bhat T. N., Weissig H., Shindyalov I.N., Bourne P.E. The Protein Data Bank. Nucleic Acids Research, 2000, 28(1), P. 235-242.</mixed-citation></citation-alternatives></ref><ref id="cit22"><label>22</label><citation-alternatives><mixed-citation xml:lang="ru">Jorgensen W.L., Chandrasekhar J., Madura J.D., Impey R.W., Klein M.L.Comparison of Simple Potential Functions for Simulating Liquid Water. J. Chem. Phys., 1983, 79(2), P. 926-935.</mixed-citation><mixed-citation xml:lang="en">Jorgensen W.L., Chandrasekhar J., Madura J.D., Impey R.W., Klein M.L.Comparison of Simple Potential Functions for Simulating Liquid Water. J. Chem. Phys., 1983, 79(2), P. 926-935.</mixed-citation></citation-alternatives></ref><ref id="cit23"><label>23</label><citation-alternatives><mixed-citation xml:lang="ru">Bowers K.J., Chow E., Xu H., Dror R.O., Eastwood M.P., Gregersen B.A., Klepeis J.L., Kolossvary I., Moraes M.A., Sacerdoti F.D., Salmon J.K., Shan Y., Shaw D.E. Scalable Algorithms for Molecular Dynamics Simulations on Commodity Clusters. In In SC ’06: Proceedings of the 2006 ACM/IEEE Conference on Supercomputing, ACM Press, 2006.</mixed-citation><mixed-citation xml:lang="en">Bowers K.J., Chow E., Xu H., Dror R.O., Eastwood M.P., Gregersen B.A., Klepeis J.L., Kolossvary I., Moraes M.A., Sacerdoti F.D., Salmon J.K., Shan Y., Shaw D.E. Scalable Algorithms for Molecular Dynamics Simulations on Commodity Clusters. In In SC ’06: Proceedings of the 2006 ACM/IEEE Conference on Supercomputing, ACM Press, 2006.</mixed-citation></citation-alternatives></ref><ref id="cit24"><label>24</label><citation-alternatives><mixed-citation xml:lang="ru">Abraham M.J., Murtola T., Schulz R., Pa´ll S., Smith J.C., Hess B., Lindahl E. GROMACS: High Performance Molecular Simulations through Multi-Level Parallelism from Laptops to Supercomputers. SoftwareX, 2015, 1-2, P. 19-25.</mixed-citation><mixed-citation xml:lang="en">Abraham M.J., Murtola T., Schulz R., Pa´ll S., Smith J.C., Hess B., Lindahl E. GROMACS: High Performance Molecular Simulations through Multi-Level Parallelism from Laptops to Supercomputers. SoftwareX, 2015, 1-2, P. 19-25.</mixed-citation></citation-alternatives></ref><ref id="cit25"><label>25</label><citation-alternatives><mixed-citation xml:lang="ru">Banks J.L., Beard H.S., Cao Y., Cho A.E., Damm W., Farid R., Felts A.K., Halgren T.A., Mainz D.T., Maple J.R., Murphy R., Philipp D.M., Repasky M.P., Zhang L.Y., Berne B.J., Friesner R.A., Gallicchio E., Levy R.M.Integrated Modeling Program, Applied Chemical Theory (IMPACT). Journal of Computational Chemistry, 2005, 26(16), P. 1752-1780.</mixed-citation><mixed-citation xml:lang="en">Banks J.L., Beard H.S., Cao Y., Cho A.E., Damm W., Farid R., Felts A.K., Halgren T.A., Mainz D.T., Maple J.R., Murphy R., Philipp D.M., Repasky M.P., Zhang L.Y., Berne B.J., Friesner R.A., Gallicchio E., Levy R.M.Integrated Modeling Program, Applied Chemical Theory (IMPACT). Journal of Computational Chemistry, 2005, 26(16), P. 1752-1780.</mixed-citation></citation-alternatives></ref><ref id="cit26"><label>26</label><citation-alternatives><mixed-citation xml:lang="ru">Hoover W.G. Canonical Dynamics: Equilibrium Phase-Space Distributions. Phys. Rev. A, 1985, 31(3), P. 1695-1697.</mixed-citation><mixed-citation xml:lang="en">Hoover W.G. Canonical Dynamics: Equilibrium Phase-Space Distributions. Phys. Rev. A, 1985, 31(3), P. 1695-1697.</mixed-citation></citation-alternatives></ref><ref id="cit27"><label>27</label><citation-alternatives><mixed-citation xml:lang="ru">Martyna G.J., Tobias D.J., Klein M.L. Constant Pressure Molecular Dynamics Algorithms. J. Chem. Phys., 1994, 101(5), P. 4177-4189.</mixed-citation><mixed-citation xml:lang="en">Martyna G.J., Tobias D.J., Klein M.L. Constant Pressure Molecular Dynamics Algorithms. J. Chem. Phys., 1994, 101(5), P. 4177-4189.</mixed-citation></citation-alternatives></ref><ref id="cit28"><label>28</label><citation-alternatives><mixed-citation xml:lang="ru">Lindorff-Larsen K., Piana S., Palmo K., Maragakis P., Klepeis J.L., Dror R.O., Shaw D.E. Improved Side-Chain Torsion Potentials for the Amber Ff99SB Protein Force Field. Proteins: Structure, Function, and Bioinformatics, 2010, 78(8), P. 1950-1958.</mixed-citation><mixed-citation xml:lang="en">Lindorff-Larsen K., Piana S., Palmo K., Maragakis P., Klepeis J.L., Dror R.O., Shaw D.E. Improved Side-Chain Torsion Potentials for the Amber Ff99SB Protein Force Field. Proteins: Structure, Function, and Bioinformatics, 2010, 78(8), P. 1950-1958.</mixed-citation></citation-alternatives></ref><ref id="cit29"><label>29</label><citation-alternatives><mixed-citation xml:lang="ru">Parrinello M., Rahman A. Polymorphic Transitions in Single Crystals: A New Molecular Dynamics Method. Journal of Applied Physics, 1981, 52(12), P. 7182-7190.</mixed-citation><mixed-citation xml:lang="en">Parrinello M., Rahman A. Polymorphic Transitions in Single Crystals: A New Molecular Dynamics Method. Journal of Applied Physics, 1981, 52(12), P. 7182-7190.</mixed-citation></citation-alternatives></ref><ref id="cit30"><label>30</label><citation-alternatives><mixed-citation xml:lang="ru">Gureev M.A., Kadochnikov V.V. Porozov Yu.B. Molekulyarnyi doking i ego veri katsiya v kontekste virtual’nogo skrininga [Molecular docking and its veri cation in the context of virtual screening]. St. Petersburg: ITMO University, 2018 (In Russ.)</mixed-citation><mixed-citation xml:lang="en">Gureev M.A., Kadochnikov V.V. Porozov Yu.B. Molekulyarnyi doking i ego veri katsiya v kontekste virtual’nogo skrininga [Molecular docking and its veri cation in the context of virtual screening]. St. Petersburg: ITMO University, 2018 (In Russ.)</mixed-citation></citation-alternatives></ref><ref id="cit31"><label>31</label><citation-alternatives><mixed-citation xml:lang="ru">https://github.com/andy-biochem/saspar2/tree/master/gmx prot</mixed-citation><mixed-citation xml:lang="en">https://github.com/andy-biochem/saspar2/tree/master/gmx prot</mixed-citation></citation-alternatives></ref><ref id="cit32"><label>32</label><citation-alternatives><mixed-citation xml:lang="ru">https://github.com/andy-biochem/saspar2/tree/master/gmx water</mixed-citation><mixed-citation xml:lang="en">https://github.com/andy-biochem/saspar2/tree/master/gmx water</mixed-citation></citation-alternatives></ref><ref id="cit33"><label>33</label><citation-alternatives><mixed-citation xml:lang="ru">Vainshtein B.K., Vainshtein B.K. Diffraction of X-Rays by Chain Molecules. Elsevier, 1966.</mixed-citation><mixed-citation xml:lang="en">Vainshtein B.K., Vainshtein B.K. Diffraction of X-Rays by Chain Molecules. Elsevier, 1966.</mixed-citation></citation-alternatives></ref><ref id="cit34"><label>34</label><citation-alternatives><mixed-citation xml:lang="ru">P.A. Kienzle Periodictable V1.5.0. Zenodo. https://doi.org/10.5281/zenodo.840347</mixed-citation><mixed-citation xml:lang="en">P.A. Kienzle Periodictable V1.5.0. Zenodo. https://doi.org/10.5281/zenodo.840347</mixed-citation></citation-alternatives></ref><ref id="cit35"><label>35</label><citation-alternatives><mixed-citation xml:lang="ru">Lee B., Richards F.M. The Interpretation of Protein Structures: Estimation of Static Accessibility. J. Mol. Biol., 1971, 55(3), P. 379-400.</mixed-citation><mixed-citation xml:lang="en">Lee B., Richards F.M. The Interpretation of Protein Structures: Estimation of Static Accessibility. J. Mol. Biol., 1971, 55(3), P. 379-400.</mixed-citation></citation-alternatives></ref><ref id="cit36"><label>36</label><citation-alternatives><mixed-citation xml:lang="ru">Bondi A.A. Physical Properties of Molecular Crystals, Liquids, and Glasses. Wiley, 1968.</mixed-citation><mixed-citation xml:lang="en">Bondi A.A. Physical Properties of Molecular Crystals, Liquids, and Glasses. Wiley, 1968.</mixed-citation></citation-alternatives></ref><ref id="cit37"><label>37</label><citation-alternatives><mixed-citation xml:lang="ru">Debye P. Zerstreuung von Ro¨ntgenstrahlen. Annalen der Physik, 1915, 351(6), P. 809-823.</mixed-citation><mixed-citation xml:lang="en">Debye P. Zerstreuung von Ro¨ntgenstrahlen. Annalen der Physik, 1915, 351(6), P. 809-823.</mixed-citation></citation-alternatives></ref><ref id="cit38"><label>38</label><citation-alternatives><mixed-citation xml:lang="ru">Guinier A. La diffraction des rayons X aux tre`s petits angles: application a` l’e´tude de phe´nome`nes ultramicroscopiques. Ann. Phys., 1939, 11(12), P. 161-237.</mixed-citation><mixed-citation xml:lang="en">Guinier A. La diffraction des rayons X aux tre`s petits angles: application a` l’e´tude de phe´nome`nes ultramicroscopiques. Ann. Phys., 1939, 11(12), P. 161-237.</mixed-citation></citation-alternatives></ref><ref id="cit39"><label>39</label><citation-alternatives><mixed-citation xml:lang="ru">Fedorov B.A., Ptitsyn O.B., Voronin L.A. X-Ray Diffuse Scattering of Globular Protein Solutions: Consideration of the Solvent In uence. FEBS Lett, 1972, 28(2), P. 188-190.</mixed-citation><mixed-citation xml:lang="en">Fedorov B.A., Ptitsyn O.B., Voronin L.A. X-Ray Diffuse Scattering of Globular Protein Solutions: Consideration of the Solvent In uence. FEBS Lett, 1972, 28(2), P. 188-190.</mixed-citation></citation-alternatives></ref><ref id="cit40"><label>40</label><citation-alternatives><mixed-citation xml:lang="ru">Guinier A., Fournet G., Yudowitch K.L. Small-Angle Scattering of X-Rays, 1955.</mixed-citation><mixed-citation xml:lang="en">Guinier A., Fournet G., Yudowitch K.L. Small-Angle Scattering of X-Rays, 1955.</mixed-citation></citation-alternatives></ref><ref id="cit41"><label>41</label><citation-alternatives><mixed-citation xml:lang="ru">Canciani A., Catucci G., Forneris F. Structural Characterization of the Third Scavenger Receptor Cysteine-Rich Domain of Murine Neurotrypsin. Protein Science, 2019, 28(4), P. 746-755.</mixed-citation><mixed-citation xml:lang="en">Canciani A., Catucci G., Forneris F. Structural Characterization of the Third Scavenger Receptor Cysteine-Rich Domain of Murine Neurotrypsin. Protein Science, 2019, 28(4), P. 746-755.</mixed-citation></citation-alternatives></ref><ref id="cit42"><label>42</label><citation-alternatives><mixed-citation xml:lang="ru">Grant T.D., Luft J.R., Wol ey J.R., Tsuruta H., Martel A., Montelione G.T., Snell E.H. Small Angle X-Ray Scattering as a Complementary Tool for High-Throughput Structural Studies. Biopolymers, 2011, 95(8), P. 517-530.</mixed-citation><mixed-citation xml:lang="en">Grant T.D., Luft J.R., Wol ey J.R., Tsuruta H., Martel A., Montelione G.T., Snell E.H. Small Angle X-Ray Scattering as a Complementary Tool for High-Throughput Structural Studies. Biopolymers, 2011, 95(8), P. 517-530.</mixed-citation></citation-alternatives></ref><ref id="cit43"><label>43</label><citation-alternatives><mixed-citation xml:lang="ru">Walden P.M., Whitten A.E., Premkumar L., Halili M.A., Heras B., King G.J., Martin J.L. The Atypical Thiol-Disul de Exchange Protein α-DsbA2 from Wolbachia Pipientis Is a Homotrimeric Disul de Isomerase. Acta. Cryst. D, 2019, 75(3), P. 283-295.</mixed-citation><mixed-citation xml:lang="en">Walden P.M., Whitten A.E., Premkumar L., Halili M.A., Heras B., King G.J., Martin J.L. The Atypical Thiol-Disul de Exchange Protein α-DsbA2 from Wolbachia Pipientis Is a Homotrimeric Disul de Isomerase. Acta. Cryst. D, 2019, 75(3), P. 283-295.</mixed-citation></citation-alternatives></ref><ref id="cit44"><label>44</label><citation-alternatives><mixed-citation xml:lang="ru">Graewert M.A., Da Vela S., Gra¨wert T.W., Molodenskiy D.S., Blanchet C.E., Svergun D.I., Jeffries C.M. Adding Size Exclusion Chromatography (SEC) and Light Scattering (LS) Devices to Obtain High-Quality Small Angle X-Ray Scattering (SAXS) Data. Crystals, 2020, 10(11), P. 975.</mixed-citation><mixed-citation xml:lang="en">Graewert M.A., Da Vela S., Gra¨wert T.W., Molodenskiy D.S., Blanchet C.E., Svergun D.I., Jeffries C.M. Adding Size Exclusion Chromatography (SEC) and Light Scattering (LS) Devices to Obtain High-Quality Small Angle X-Ray Scattering (SAXS) Data. Crystals, 2020, 10(11), P. 975.</mixed-citation></citation-alternatives></ref><ref id="cit45"><label>45</label><citation-alternatives><mixed-citation xml:lang="ru">Haataja T.J.K., Bernardi R.C., Lecointe S., Capoulade R., Merot J., Pentika¨inen U. Non-Syndromic Mitral Valve Dysplasia Mutation Changes the Force Resilience and Interaction of Human Filamin A. Structure, 2019, 27(1), P. 102-112.e4</mixed-citation><mixed-citation xml:lang="en">Haataja T.J.K., Bernardi R.C., Lecointe S., Capoulade R., Merot J., Pentika¨inen U. Non-Syndromic Mitral Valve Dysplasia Mutation Changes the Force Resilience and Interaction of Human Filamin A. Structure, 2019, 27(1), P. 102-112.e4</mixed-citation></citation-alternatives></ref><ref id="cit46"><label>46</label><citation-alternatives><mixed-citation xml:lang="ru">Trewhella J., Duff A.P., Durand D., Gabel F., Guss J.M., Hendrickson W.A., Hura G.L., Jacques D.A., Kirby N.M., Kwan A.H., Pe´rez J., Pollack L., Ryan T.M., Sali A., Schneidman-Duhovny, D., Schwede T., Svergun D.I., Sugiyama M., Tainer J.A., Vachette P., Westbrook J., Whitten A.E. Publication Guidelines for Structural Modelling of Small-Angle Scattering Data from Biomolecules in Solution: An Update. Acta Cryst D, 2017, 73(9), P. 710-728.</mixed-citation><mixed-citation xml:lang="en">Trewhella J., Duff A.P., Durand D., Gabel F., Guss J.M., Hendrickson W.A., Hura G.L., Jacques D.A., Kirby N.M., Kwan A.H., Pe´rez J., Pollack L., Ryan T.M., Sali A., Schneidman-Duhovny, D., Schwede T., Svergun D.I., Sugiyama M., Tainer J.A., Vachette P., Westbrook J., Whitten A.E. Publication Guidelines for Structural Modelling of Small-Angle Scattering Data from Biomolecules in Solution: An Update. Acta Cryst D, 2017, 73(9), P. 710-728.</mixed-citation></citation-alternatives></ref><ref id="cit47"><label>47</label><citation-alternatives><mixed-citation xml:lang="ru">Hub J.S.Interpreting Solution X-Ray Scattering Data Using Molecular Simulations. Current Opinion in Structural Biology, 2018, 49, P. 18-26.</mixed-citation><mixed-citation xml:lang="en">Hub J.S.Interpreting Solution X-Ray Scattering Data Using Molecular Simulations. Current Opinion in Structural Biology, 2018, 49, P. 18-26.</mixed-citation></citation-alternatives></ref><ref id="cit48"><label>48</label><citation-alternatives><mixed-citation xml:lang="ru">Brosey C.A., Tainer J.A. Evolving SAXS Versatility: Solution X-Ray Scattering for Macromolecular Architecture, Functional Landscapes, and Integrative Structural Biology. Curr Opin Struct Biol, 2019, 58, P. 197-213.</mixed-citation><mixed-citation xml:lang="en">Brosey C.A., Tainer J.A. Evolving SAXS Versatility: Solution X-Ray Scattering for Macromolecular Architecture, Functional Landscapes, and Integrative Structural Biology. Curr Opin Struct Biol, 2019, 58, P. 197-213.</mixed-citation></citation-alternatives></ref><ref id="cit49"><label>49</label><citation-alternatives><mixed-citation xml:lang="ru">Sikic K., Tomic S., Carugo O. Systematic Comparison of Crystal and NMR Protein Structures Deposited in the Protein Data Bank. Open Biochem J, 2010, 4, P. 83-95.</mixed-citation><mixed-citation xml:lang="en">Sikic K., Tomic S., Carugo O. Systematic Comparison of Crystal and NMR Protein Structures Deposited in the Protein Data Bank. Open Biochem J, 2010, 4, P. 83-95.</mixed-citation></citation-alternatives></ref><ref id="cit50"><label>50</label><citation-alternatives><mixed-citation xml:lang="ru">Everett J.K., Tejero R., Murthy S.B.K., Acton T.B., Aramini J.M., Baran M.C., Benach J., Cort J.R., Eletsky A., Forouhar F., Guan R., Kuzin A.P., Lee H.W., Liu G., Mani R., Mao B., Mills J.L., Montelione A.F., Pederson K., Powers R., Ramelot T., Rossi P., Seetharaman J., Snyder D., Swapna G.V.T., Vorobiev S.M., Wu Y., Xiao R., Yang Y., Arrowsmith C.H., Hunt J.F., Kennedy M.A., Prestegard J.H., Szyperski T., Tong L., Montelione G.T. A Community Resource of Experimental Data for NMR / X-Ray Crystal Structure Pairs. Protein Science, 2016, 25(1), P. 30-45.</mixed-citation><mixed-citation xml:lang="en">Everett J.K., Tejero R., Murthy S.B.K., Acton T.B., Aramini J.M., Baran M.C., Benach J., Cort J.R., Eletsky A., Forouhar F., Guan R., Kuzin A.P., Lee H.W., Liu G., Mani R., Mao B., Mills J.L., Montelione A.F., Pederson K., Powers R., Ramelot T., Rossi P., Seetharaman J., Snyder D., Swapna G.V.T., Vorobiev S.M., Wu Y., Xiao R., Yang Y., Arrowsmith C.H., Hunt J.F., Kennedy M.A., Prestegard J.H., Szyperski T., Tong L., Montelione G.T. A Community Resource of Experimental Data for NMR / X-Ray Crystal Structure Pairs. Protein Science, 2016, 25(1), P. 30-45.</mixed-citation></citation-alternatives></ref><ref id="cit51"><label>51</label><citation-alternatives><mixed-citation xml:lang="ru">Leman J.K., D’Avino A.R., Bhatnagar Y., Gray J.J.Comparison of NMR and Crystal Structures of Membrane Proteins and Computational Re nement to Improve Model Quality. Proteins, 2018, 86(1), P. 57-74.</mixed-citation><mixed-citation xml:lang="en">Leman J.K., D’Avino A.R., Bhatnagar Y., Gray J.J.Comparison of NMR and Crystal Structures of Membrane Proteins and Computational Re nement to Improve Model Quality. Proteins, 2018, 86(1), P. 57-74.</mixed-citation></citation-alternatives></ref><ref id="cit52"><label>52</label><citation-alternatives><mixed-citation xml:lang="ru">Tjioe E., Heller W.T. ORNL SAS: Software for Calculation of Small-Angle Scattering Intensities of Proteins and Protein Complexes. J. Appl. Cryst., 2007, 40(4), P. 782-785.</mixed-citation><mixed-citation xml:lang="en">Tjioe E., Heller W.T. ORNL SAS: Software for Calculation of Small-Angle Scattering Intensities of Proteins and Protein Complexes. J. Appl. Cryst., 2007, 40(4), P. 782-785.</mixed-citation></citation-alternatives></ref><ref id="cit53"><label>53</label><citation-alternatives><mixed-citation xml:lang="ru">Poitevin F., Orland H., Doniach S., Koehl P., Delarue M. AquaSAXS: A Web Server for Computation and Fitting of SAXS Pro les with Non-Uniformally Hydrated Atomic Models. Nucleic Acids Research, 2011, 39(suppl 2), P. W184-W189.</mixed-citation><mixed-citation xml:lang="en">Poitevin F., Orland H., Doniach S., Koehl P., Delarue M. AquaSAXS: A Web Server for Computation and Fitting of SAXS Pro les with Non-Uniformally Hydrated Atomic Models. Nucleic Acids Research, 2011, 39(suppl 2), P. W184-W189.</mixed-citation></citation-alternatives></ref><ref id="cit54"><label>54</label><citation-alternatives><mixed-citation xml:lang="ru">Schneidman-Duhovny D., Hammel M., Tainer J.A., Sali A. Accurate SAXS Pro le Computation and Its Assessment by Contrast Variation Experiments. Biophysical Journal, 2013, 105(4), P. 962-974.</mixed-citation><mixed-citation xml:lang="en">Schneidman-Duhovny D., Hammel M., Tainer J.A., Sali A. Accurate SAXS Pro le Computation and Its Assessment by Contrast Variation Experiments. Biophysical Journal, 2013, 105(4), P. 962-974.</mixed-citation></citation-alternatives></ref><ref id="cit55"><label>55</label><citation-alternatives><mixed-citation xml:lang="ru">Virtanen J.J., Makowski L., Sosnick T.R., Freed K.F. Modeling the Hydration Layer around Proteins: Applicationsto Small- and Wide-Angle X-Ray Scattering. Biophysical Journal, 2011, 101(8), P. 2061-2069.</mixed-citation><mixed-citation xml:lang="en">Virtanen J.J., Makowski L., Sosnick T.R., Freed K.F. Modeling the Hydration Layer around Proteins: Applicationsto Small- and Wide-Angle X-Ray Scattering. Biophysical Journal, 2011, 101(8), P. 2061-2069.</mixed-citation></citation-alternatives></ref></ref-list><fn-group><fn fn-type="conflict"><p>The authors declare that there are no conflicts of interest present.</p></fn></fn-group></back></article>
