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Chao Lu
Chao Lu
Adresse e-mail validée de schrodinger.com
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OPLS3e: Extending force field coverage for drug-like small molecules
K Roos, C Wu, W Damm, M Reboul, JM Stevenson, C Lu, MK Dahlgren, ...
Journal of chemical theory and computation 15 (3), 1863-1874, 2019
8862019
OPLS4: Improving force field accuracy on challenging regimes of chemical space
C Lu, C Wu, D Ghoreishi, W Chen, L Wang, W Damm, GA Ross, ...
Journal of chemical theory and computation 17 (7), 4291-4300, 2021
7822021
Tinker 8: software tools for molecular design
JA Rackers, Z Wang, C Lu, ML Laury, L Lagardère, MJ Schnieders, ...
Journal of chemical theory and computation 14 (10), 5273-5289, 2018
4982018
AMOEBA polarizable atomic multipole force field for nucleic acids
C Zhang, C Lu, Z Jing, C Wu, JP Piquemal, JW Ponder, P Ren
Journal of chemical theory and computation 14 (4), 2084-2108, 2018
2392018
Enhancing water sampling in free energy calculations with grand canonical Monte Carlo
GA Ross, E Russell, Y Deng, C Lu, ED Harder, R Abel, L Wang
Journal of chemical theory and computation 16 (10), 6061-6076, 2020
622020
Practically efficient QM/MM alchemical free energy simulations: the orthogonal space random walk strategy
D Min, L Zheng, W Harris, M Chen, C Lv, W Yang
Journal of Chemical Theory and Computation 6 (8), 2253-2266, 2010
402010
Polarizable multipole-based force field for dimethyl and trimethyl phosphate
C Zhang, C Lu, Q Wang, JW Ponder, P Ren
Journal of chemical theory and computation 11 (11), 5326-5339, 2015
392015
Hidden conformation events in DNA base extrusions: A generalized-ensemble path optimization and equilibrium simulation study
L Cao, C Lv, W Yang
Journal of chemical theory and computation 9 (8), 3756-3768, 2013
252013
The maximal and current accuracy of rigorous protein-ligand binding free energy calculations
GA Ross, C Lu, G Scarabelli, SK Albanese, E Houang, R Abel, ED Harder, ...
Communications Chemistry 6 (1), 222, 2023
242023
Generalized essential energy space random walks to more effectively accelerate solute sampling in aqueous environment
C Lv, L Zheng, W Yang
The Journal of chemical physics 136 (4), 2012
222012
TINKER 8: a modular software package for molecular design and simulation
JA Rackers, ML Laury, C Lu, Z Wang, L Lagardère, JP Piquemal, P Ren, ...
J. Chem. Theory Comput. 14, 5273-5289, 2018
182018
Predictive sampling of rare conformational events in aqueous solution: Designing a generalized orthogonal space tempering method
C Lu, X Li, D Wu, L Zheng, W Yang
Journal of chemical theory and computation 12 (1), 41-52, 2016
182016
Comparative exploration of hydrogen sulfide and water transmembrane free energy surfaces via orthogonal space tempering free energy sampling
C Lv, EW Aitchison, D Wu, L Zheng, X Cheng, W Yang
Journal of computational chemistry 37 (6), 567-574, 2016
132016
Glycosidic bond conformation preference plays a pivotal role in catalysis of RNA pseudouridylation: a combined simulation and structural study
J Zhou, C Lv, B Liang, M Chen, W Yang, H Li
Journal of molecular biology 401 (5), 690-695, 2010
132010
Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations
D Coskun, W Chen, AJ Clark, C Lu, ED Harder, L Wang, RA Friesner, ...
Journal of Chemical Theory and Computation 18 (12), 7193-7204, 2022
72022
Free energy landscape of a minimalist salt bridge model
X Li, C Lv, KM Corbett, L Zheng, D Wu, W Yang
Protein Science 25 (1), 270-276, 2016
12016
Atomic multipole polarizable model for nucleotides
C Lu, J Ponder
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016
2016
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