Zobrazeno 1 - 10
of 100
pro vyhledávání: '"Sunhwan Jo"'
Publikováno v:
PLoS Computational Biology, Vol 10, Iss 4, p e1003521 (2014)
Biomolecular conformational transitions are essential to biological functions. Most experimental methods report on the long-lived functional states of biomolecules, but information about the transition pathways between these stable states is generall
Externí odkaz:
https://doaj.org/article/de61a480973d47b6b6dacbc952c389f6
Publikováno v:
PLoS Computational Biology, Vol 9, Iss 3, p e1002946 (2013)
Understanding glycan structure and dynamics is central to understanding protein-carbohydrate recognition and its role in protein-protein interactions. Given the difficulties in obtaining the glycan's crystal structure in glycoconjugates due to its fl
Externí odkaz:
https://doaj.org/article/2859271def8f40cfbd31a0de9be218b2
Publikováno v:
PLoS ONE, Vol 2, Iss 9, p e880 (2007)
Molecular dynamics simulations of membrane proteins have provided deeper insights into their functions and interactions with surrounding environments at the atomic level. However, compared to solvation of globular proteins, building a realistic prote
Externí odkaz:
https://doaj.org/article/4514f5327da44ee0bc1960a6c4feb9f4
Autor:
Wenjuan Jiang, Wijerathne, Tharaka D., Han Zhang, Yi-Chun Lin, Sunhwan Jo, Wonpil Im, Lacroix, Jerome J., Luo, Yun L.
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America; 12/12/2023, Vol. 120 Issue 50, p1-13, 25p
Autor:
Mingtian Zhao, Abhishek A. Kognole, Sunhwan Jo, Aoxiang Tao, Anthony Hazel, Alexander D. MacKerell
Publikováno v:
Journal of Computational Chemistry.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::756cc33bc80f74072211d019d18b1f68
https://doi.org/10.1002/jcc.27121
https://doi.org/10.1002/jcc.27121
Publikováno v:
New J Chem
Site Identification by Ligand Competitive Saturation (SILCS) is a molecular simulation approach that uses diverse small solutes in aqueous solution to obtain functional group affinity patterns of a protein or other macromolecule. This involves employ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::afac02b6f3010317260c5347debaee83
https://doi.org/10.1039/d1nj04028f
https://doi.org/10.1039/d1nj04028f
Autor:
Alexander D. MacKerell, Ozge Yoluk, Kazuhito Hioki, Katsuya Nakano, Hiroki Takahashi, Tatsuya Takimoto, Sunhwan Jo, Tatsuki Betsuyaku, Ryosuke Tachibana, Eori Okazaki, Hirohito Tsue, Ayumi Nakamura, Hideaki Sasaki
Publikováno v:
Chemistry
A simple approach to the synthesis of heterocyclophane consisting of two 4,4’-bithiazoles has been developed in mild conditions. The heterocyclophane with two short chains was conveniently prepared by Hantzsch thiazoles synthesis using the reaction
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::018349d981d97251358433ff50a3403e
https://doi.org/10.1002/chem.202001382
https://doi.org/10.1002/chem.202001382
Autor:
Abhishek A. Kognole, Jumin Lee, Sang‐Jun Park, Sunhwan Jo, Payal Chatterjee, Justin A. Lemkul, Jing Huang, Alexander D. MacKerell, Wonpil Im
Publikováno v:
J Comput Chem
Explicit treatment of electronic polarizability in empirical force fields (FFs) represents an extension over a traditional additive or pairwise FF and provides a more realistic model of the variations in electronic structure in condensed phase, macro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4f72b71f7942d458ebe8523d8a00f271
https://hdl.handle.net/10919/107414
https://hdl.handle.net/10919/107414
Autor:
Yeol Kyo Choi, Nathan R. Kern, Seonghan Kim, Krishan Kanhaiya, Yaser Afshar, Sun Hee Jeon, Sunhwan Jo, Bernard R. Brooks, Jumin Lee, Ellad B. Tadmor, Hendrik Heinz, Wonpil Im
Publikováno v:
J Chem Theory Comput
Molecular modeling and simulation are invaluable tools for nanoscience that predict mechanical, physicochemical, and thermodynamic properties of nanomaterials and provide molecular-level insight into underlying mechanisms. However, building nanomater
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2396f254a26019ebe0d76f990fca2959
https://pubmed.ncbi.nlm.nih.gov/34871001
https://pubmed.ncbi.nlm.nih.gov/34871001
Publikováno v:
Journal of Chemical Theory and Computation. 15:5829-5844
A powerful computational strategy to determine the equilibrium association constant of two macromolecules with explicit-solvent molecular dynamics (MD) simulations is the "geometric route", which considers the reversible physical separation of the bo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32eac3463f8d008768614500b24e9ed4
https://doi.org/10.1021/acs.jctc.9b00499
https://doi.org/10.1021/acs.jctc.9b00499