Suivre
Jana Shen
Jana Shen
Professor of Pharmaceutical Sciences, University of Maryland School of Pharmacy
Adresse e-mail validée de rx.umaryland.edu - Page d'accueil
Titre
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Année
AMBER 2018
DA Case, TA Darden, RE Duke, D Ghoreishi, MK Gilson, H Gohlke, ...
University of California, San Francisco, 2018
5396*2018
Recent advances in implicit solvent-based methods for biomolecular simulations
J Chen, CL Brooks III, J Khandogin
Current opinion in structural biology 18 (2), 140-148, 2008
3902008
Constant pH molecular dynamics with proton tautomerism
J Khandogin, CL Brooks
Biophysical journal 89 (1), 141-157, 2005
3162005
Progress in the prediction of pKa values in proteins
E Alexov, EL Mehler, N Baker, A M. Baptista, Y Huang, F Milletti, ...
Proteins: structure, function, and bioinformatics 79 (12), 3260-3275, 2011
2772011
Continuous constant pH molecular dynamics in explicit solvent with pH-based replica exchange
JA Wallace, JK Shen
Journal of chemical theory and computation 7 (8), 2617-2629, 2011
2102011
Toward the accurate first-principles prediction of ionization equilibria in proteins
J Khandogin, CL Brooks
Biochemistry 45 (31), 9363-9373, 2006
1922006
Linking folding with aggregation in Alzheimer's β-amyloid peptides
J Khandogin, CL Brooks III
Proceedings of the National Academy of Sciences 104 (43), 16880-16885, 2007
1782007
AMBER 2018, University of California, San Francisco
DA Case, IY Ben-Shalom, SR Brozell, DS Cerutti, TE Cheatham III, ...
Ta [Google Scholar], 2018
1502018
AMBER 22 reference manual
DA Case, RE Duke, RC Walker, NR Skrynnikov, TE Cheatham III, ...
University of California, San Francisco, United States-California, 2022
1252022
Recent development and application of constant pH molecular dynamics
W Chen, BH Morrow, C Shi, JK Shen
Molecular simulation 40 (10-11), 830-838, 2014
1182014
All-atom continuous constant pH molecular dynamics with particle mesh Ewald and titratable water
Y Huang, W Chen, JA Wallace, J Shen
Journal of chemical theory and computation 12 (11), 5411-5421, 2016
1092016
pH-responsive self-assembly of polysaccharide through a rugged energy landscape
BH Morrow, GF Payne, J Shen
Journal of the American Chemical Society 137 (40), 13024-13030, 2015
1082015
Exploring atomistic details of pH-dependent peptide folding
J Khandogin, J Chen, CL Brooks III
Proceedings of the National Academy of Sciences 103 (49), 18546-18550, 2006
1062006
Chitosan to connect biology to electronics: Fabricating the bio-device interface and communicating across this interface
E Kim, Y Xiong, Y Cheng, HC Wu, Y Liu, BH Morrow, H Ben-Yoav, ...
Polymers 7 (1), 1-46, 2014
1042014
Mechanism of pH-dependent activation of the sodium-proton antiporter NhaA
Y Huang, W Chen, DL Dotson, O Beckstein, J Shen
Nature communications 7 (1), 12940, 2016
972016
Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH
JA Wallace, JK Shen
The Journal of Chemical Physics 137 (18), 2012
962012
Predicting pKa values with continuous constant pH molecular dynamics
JA Wallace, JK Shen
Methods in enzymology 466, 455-475, 2009
952009
Assessing lysine and cysteine reactivities for designing targeted covalent kinase inhibitors
R Liu, Z Yue, CC Tsai, J Shen
Journal of the American Chemical Society 141 (16), 6553-6560, 2019
942019
AMBER 2020
TA Darden, RE Duke, G Giambasu, MK Gilson, H Gohlke, AW Goetz, ...
University of California: San Francisco, 2020
87*2020
Introducing titratable water to all-atom molecular dynamics at constant pH
W Chen, JA Wallace, Z Yue, JK Shen
Biophysical journal 105 (4), L15-L17, 2013
832013
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