| 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 | 830 | 2019 |
| 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 | 680 | 2021 |
| 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 | 499 | 2018 |
| 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 | 221 | 2018 |
| 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 | 59 | 2020 |
| 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 | 39 | 2010 |
| 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 | 37 | 2015 |
| 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 | 24 | 2013 |
| 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 | 20 | 2012 |
| 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 | 18 | 2018 |
| 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 | 18 | 2016 |
| 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 | 13 | 2023 |
| 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 | 12 | 2016 |
| 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 | 12 | 2010 |
| 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 | 5 | 2022 |
| 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 | 1 | 2016 |
| Atomic multipole polarizable model for nucleotides C Lu, J Ponder ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016 | | 2016 |
Pengyu RenDepartment of Biomedical Engineering, The University of Texas at AustinVerified email at mail.utexas.edu
