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Jana Shen
Jana Shen
Professor of Pharmaceutical Sciences, University of Maryland School of Pharmacy
Verified email at rx.umaryland.edu - Homepage
Title
Cited by
Cited by
Year
AMBER 2018
DA Case, TA Darden, RE Duke, D Ghoreishi, MK Gilson, H Gohlke, ...
University of California, San Francisco, 2018
5214*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
3142005
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
2742011
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
2062011
Toward the accurate first-principles prediction of ionization equilibria in proteins
J Khandogin, CL Brooks
Biochemistry 45 (31), 9363-9373, 2006
1912006
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
1772007
AMBER 2018, University of California, San Francisco
DA Case, IY Ben-Shalom, SR Brozell, DS Cerutti, TE Cheatham III, ...
Ta [Google Scholar], 2018
1472018
AMBER 22 reference manual
DA Case, RE Duke, RC Walker, NR Skrynnikov, TE Cheatham III, ...
University of California, San Francisco, United States-California, 2022
1222022
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
1172014
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
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
1052016
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
1012015
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
1012014
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
Predicting pKa values with continuous constant pH molecular dynamics
JA Wallace, JK Shen
Methods in enzymology 466, 455-475, 2009
942009
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
922012
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
882019
AMBER 2020
TA Darden, RE Duke, G Giambasu, MK Gilson, H Gohlke, AW Goetz, ...
University of California: San Francisco, 2020
81*2020
pH-dependent population shift regulates BACE1 activity and inhibition
CR Ellis, J Shen
Journal of the American Chemical Society 137 (30), 9543-9546, 2015
802015
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