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Enhanced sampling techniques in molecular dynamics simulations of biological systems
Bernardi, Rafael C., Melo, Marcelo C.R., Schulten, Klaus
Published in Biochimica et biophysica acta (01.05.2015)
Published in Biochimica et biophysica acta (01.05.2015)
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Phase Transition of Confined Gold Nanoparticles: Replica Exchange Molecular Dynamics Study
Kim, Hyun-Sik, Li, Feng-Yin, Jang, Soon-Min
Published in Bulletin of the Korean Chemical Society (20.03.2012)
Published in Bulletin of the Korean Chemical Society (20.03.2012)
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Atomic view of cosolute-induced protein denaturation probed by NMR solvent paramagnetic relaxation enhancement
Okuno, Yusuke, Yoo, Janghyun, Schwieters, Charles D., Best, Robert B., Chung, Hoi Sung, Clore, G. Marius
Published in Proceedings of the National Academy of Sciences - PNAS (24.08.2021)
Published in Proceedings of the National Academy of Sciences - PNAS (24.08.2021)
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All-atom replica exchange molecular simulation of protein BBL
Zhang, Jian, Li, Wenfei, Wang, Jun, Qin, Meng, Wang, Wei
Published in Proteins, structure, function, and bioinformatics (15.08.2008)
Published in Proteins, structure, function, and bioinformatics (15.08.2008)
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Exploring Multi‐Subsite Binding Pockets in Proteins: DEEP‐STD NMR Fingerprinting and Molecular Dynamics Unveil a Cryptic Subsite at the GM1 Binding Pocket of Cholera Toxin B
Monaco, Serena, Walpole, Samuel, Doukani, Hassan, Nepravishta, Ridvan, Martínez‐Bailén, Macarena, Carmona, Ana T., Ramos‐Soriano, Javier, Bergström, Maria, Robina, Inmaculada, Angulo, Jesus
Published in Chemistry : a European journal (06.08.2020)
Published in Chemistry : a European journal (06.08.2020)
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Modeling the Role of a Flexible Loop and Active Site Side Chains in Hydride Transfer Catalyzed by Glycerol-3-phosphate Dehydrogenase
Mhashal, Anil R, Romero-Rivera, Adrian, Mydy, Lisa S, Cristobal, Judith R, Gulick, Andrew M, Richard, John P, Kamerlin, Shina C. L
Published in ACS catalysis (02.10.2020)
Published in ACS catalysis (02.10.2020)
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A theoretical study on the activity and selectivity of IDO/TDO inhibitors
Wujieti, Baerlike, Feng, Xinping, Liu, Erxia, Li, Deqing, Hao, Mingtian, Zhou, Luqi, Cui, Wei
Published in Physical chemistry chemical physics : PCCP (12.06.2024)
Published in Physical chemistry chemical physics : PCCP (12.06.2024)
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How the imidazole ring modulates amyloid formation of islet amyloid polypeptide: A chemical modification study
Zhang, Xin, Liu, Junjun, Huang, lianqi, Yang, Xin, Petersen, Robert B., Sun, Yue, Gong, Hao, Zheng, Ling, Huang, Kun
Published in Biochimica et biophysica acta (01.04.2016)
Published in Biochimica et biophysica acta (01.04.2016)
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Structure of Aqueous Proline via Parallel Tempering Molecular Dynamics and Neutron Diffraction
Troitzsch, R. Z, Martyna, G. J, McLain, S. E, Soper, A. K, Crain, J
Published in The journal of physical chemistry. B (19.07.2007)
Published in The journal of physical chemistry. B (19.07.2007)
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Modeling the Role of a Flexible Loop and Active Site Side Chains in Hydride Transfer Catalyzed by Glycerol-3-Phosphate Dehydrogenase
Mhashal, Anil Ranu, Romero-Rivera, Adrian, Mydy, Lisa S., Cristobal, Judith R., Gulick, Andrew M., Richard, John, Kamerlin, Shina Caroline Lynn
Published in ChemRxiv
Published in ChemRxiv
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