| Validation of the GROMOS 54A7 force field with respect to β-peptide folding W Huang, Z Lin, WF Van Gunsteren Journal of chemical theory and computation 7 (5), 1237-1243, 2011 | 224 | 2011 |
| Refinement of the application of the GROMOS 54A7 force field to β‐peptides Z Lin, WF van Gunsteren Journal of Computational Chemistry 34 (32), 2796-2805, 2013 | 61 | 2013 |
| Refining the description of peptide backbone conformations improves protein simulations using the GROMOS 53A6 force field Z Cao, Z Lin, J Wang, H Liu Journal of computational chemistry 30 (4), 645-660, 2009 | 46 | 2009 |
| Improved alchemical free energy calculations with optimized smoothstep softcore potentials TS Lee, Z Lin, BK Allen, C Lin, BK Radak, Y Tao, HC Tsai, W Sherman, ... Journal of chemical theory and computation 16 (9), 5512-5525, 2020 | 40 | 2020 |
| A cloud computing platform for scalable relative and absolute binding free energy predictions: New opportunities and challenges for drug discovery Z Lin, J Zou, S Liu, C Peng, Z Li, X Wan, D Fang, J Yin, G Gobbo, Y Chen, ... Journal of Chemical Information and Modeling 61 (6), 2720-2732, 2021 | 27 | 2021 |
| Accounting for the central role of interfacial water in protein–ligand binding free energy calculations IY Ben-Shalom, Z Lin, BK Radak, C Lin, W Sherman, MK Gilson Journal of chemical theory and computation 16 (12), 7883-7894, 2020 | 27 | 2020 |
| On the use of enveloping distribution sampling (EDS) to compute free enthalpy differences between different conformational states of molecules: Application to 310-, α-, and π … Z Lin, H Liu, S Riniker, WF van Gunsteren Journal of chemical theory and computation 7 (12), 3884-3897, 2011 | 23 | 2011 |
| Prediction of folding equilibria of differently substituted peptides using one-step perturbation Z Lin, J Kornfeld, M Mächler, WF van Gunsteren Journal of the American Chemical Society 132 (21), 7276-7278, 2010 | 22 | 2010 |
| Reoptimized interaction parameters for the peptide‐backbone model compound N‐methylacetamide in the GROMOS force field: Influence on the folding properties … BAC Horta, Z Lin, W Huang, S Riniker, WF Van Gunsteren, ... Journal of Computational Chemistry 33 (24), 1907-1917, 2012 | 19 | 2012 |
| The effect of using a polarizable solvent model upon the folding equilibrium of different β-peptides Z Lin, N Schmid, WF van Gunsteren Molecular Physics 109 (4), 493-506, 2011 | 18 | 2011 |
| Free Enthalpy Differences between α-, π-, and 310-Helices of an Atomic Level Fine-Grained Alanine Deca-Peptide Solvated in Supramolecular Coarse-Grained … Z Lin, S Riniker, WF van Gunsteren Journal of Chemical Theory and Computation 9 (3), 1328-1333, 2013 | 17 | 2013 |
| Conformational state‐specific free energy differences by one‐step perturbation: Protein secondary structure preferences of the GROMOS 43A1 and 53A6 force fields Z Lin, WF Van Gunsteren, H Liu Journal of computational chemistry 32 (10), 2290-2297, 2011 | 17 | 2011 |
| Helical Content of a β3‐Octapeptide in Methanol: Molecular Dynamics Simulations Explain a Seeming Discrepancy between Conclusions Derived from CD and … DA Niggli, MO Ebert, Z Lin, D Seebach, WF van Gunsteren Chemistry–A European Journal 18 (2), 586-593, 2012 | 15 | 2012 |
| Using enveloping distribution sampling to compute the free enthalpy difference between right-and left-handed helices of a β-peptide in solution Z Lin, TA Timmerscheidt, WF van Gunsteren The Journal of chemical physics 137 (6), 2012 | 14 | 2012 |
| A one-site polarizable model for liquid chloroform: COS/C Z Lin, AP Kunz, WF van Gunsteren Molecular Physics 108 (13), 1749-1757, 2010 | 14 | 2010 |
| Using one‐step perturbation to predict the effect of changing force‐field parameters on the simulated folding equilibrium of a β‐peptide in solution Z Lin, H Liu, WF Van Gunsteren Journal of computational chemistry 31 (13), 2419-2427, 2010 | 13 | 2010 |
| Scaffold hopping transformations using auxiliary restraints for calculating accurate relative binding free energies J Zou, Z Li, S Liu, C Peng, D Fang, X Wan, Z Lin, TS Lee, DP Raleigh, ... Journal of chemical theory and computation 17 (6), 3710-3726, 2021 | 12 | 2021 |
| On the use of a weak-coupling thermostat in replica-exchange molecular dynamics simulations Z Lin, WF van Gunsteren The Journal of Chemical Physics 143 (3), 2015 | 12 | 2015 |
| Enhanced conformational sampling using enveloping distribution sampling Z Lin, WF van Gunsteren The Journal of chemical physics 139 (14), 2013 | 12 | 2013 |
| Design of a systemic small molecule clinical STING agonist using physics-based simulations and artificial intelligence BK Allen, MM Kulkarni, B Chamberlain, T Dwight, C Koh, R Samant, ... Biorxiv, 2022.05. 23.493001, 2022 | 10 | 2022 |
