| ff14SB: improving the accuracy of protein side chain and backbone parameters from ff99SB JA Maier, C Martinez, K Kasavajhala, L Wickstrom, KE Hauser, ... Journal of chemical theory and computation 11 (8), 3696-3713, 2015 | 8208 | 2015 |
| Evaluating the performance of the ff99SB force field based on NMR scalar coupling data L Wickstrom, A Okur, C Simmerling Biophysical journal 97 (3), 853-856, 2009 | 260 | 2009 |
| Improved efficiency of replica exchange simulations through use of a hybrid explicit/implicit solvation model A Okur, L Wickstrom, M Layten, R Geney, K Song, V Hornak, ... Journal of Chemical Theory and Computation 2 (2), 420-433, 2006 | 180 | 2006 |
| Secondary structure bias in generalized Born solvent models: comparison of conformational ensembles and free energy of solvent polarization from explicit and implicit solvation DR Roe, A Okur, L Wickstrom, V Hornak, C Simmerling The Journal of Physical Chemistry B 111 (7), 1846-1857, 2007 | 167 | 2007 |
| Large scale affinity calculations of cyclodextrin host–guest complexes: Understanding the role of reorganization in the molecular recognition process L Wickstrom, P He, E Gallicchio, RM Levy Journal of chemical theory and computation 9 (7), 3136-3150, 2013 | 94 | 2013 |
| Distinguishing binders from false positives by free energy calculations: fragment screening against the flap site of HIV protease N Deng, S Forli, P He, A Perryman, L Wickstrom, RSK Vijayan, ... The Journal of Physical Chemistry B 119 (3), 976-988, 2015 | 66 | 2015 |
| Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge E Gallicchio, N Deng, P He, L Wickstrom, AL Perryman, DN Santiago, ... Journal of computer-aided molecular design 28, 475-490, 2014 | 66 | 2014 |
| The unfolded state of the villin headpiece helical subdomain: computational studies of the role of locally stabilized structure L Wickstrom, A Okur, K Song, V Hornak, DP Raleigh, CL Simmerling Journal of Molecular Biology 360 (5), 1094-1107, 2006 | 65 | 2006 |
| Evaluation of salt bridge structure and energetics in peptides using explicit, implicit, and hybrid solvation models A Okur, L Wickstrom, C Simmerling Journal of Chemical Theory and Computation 4 (3), 488-498, 2008 | 52 | 2008 |
| Resolving the ligand-binding specificity in c-MYC G-quadruplex DNA: absolute binding free energy calculations and SPR experiment N Deng, L Wickstrom, P Cieplak, C Lin, D Yang The Journal of Physical Chemistry B 121 (46), 10484-10497, 2017 | 44 | 2017 |
| Enthalpic breakdown of water structure on protein active-site surfaces K Haider, L Wickstrom, S Ramsey, MK Gilson, T Kurtzman The Journal of Physical Chemistry B 120 (34), 8743-8756, 2016 | 40 | 2016 |
| The linear interaction energy method for the prediction of protein stability changes upon mutation L Wickstrom, E Gallicchio, RM Levy Proteins: Structure, Function, and Bioinformatics 80 (1), 111-125, 2012 | 33 | 2012 |
| Reconciling the solution and X-ray structures of the villin headpiece helical subdomain: molecular dynamics simulations and double mutant cycles reveal a stabilizing cation− π … L Wickstrom, Y Bi, V Hornak, DP Raleigh, C Simmerling Biochemistry 46 (12), 3624-3634, 2007 | 33 | 2007 |
| Parameterization of an effective potential for protein–ligand binding from host–guest affinity data L Wickstrom, N Deng, P He, A Mentes, C Nguyen, MK Gilson, T Kurtzman, ... Journal of Molecular Recognition 29 (1), 10-21, 2016 | 28 | 2016 |
| Thermodynamic decomposition of solvation free energies with particle mesh Ewald and long-range Lennard-Jones interactions in Grid Inhomogeneous Solvation Theory L Chen, A Cruz, DR Roe, AC Simmonett, L Wickstrom, N Deng, ... Journal of chemical theory and computation 17 (5), 2714-2724, 2021 | 23 | 2021 |
| A combined treatment of hydration and dynamical effects for the modeling of host–guest binding thermodynamics: the SAMPL5 blinded challenge RK Pal, K Haider, D Kaur, W Flynn, J Xia, RM Levy, T Taran, L Wickstrom, ... Journal of computer-aided molecular design 31, 29-44, 2017 | 23 | 2017 |
| Combining alchemical transformation with a physical pathway to accelerate absolute binding free energy calculations of charged ligands to enclosed binding sites J Cruz, L Wickstrom, D Yang, E Gallicchio, N Deng Journal of chemical theory and computation 16 (4), 2803-2813, 2020 | 21 | 2020 |
| Improving the description of salt bridge strength and geometry in a Generalized Born model Y Shang, H Nguyen, L Wickstrom, A Okur, C Simmerling Journal of Molecular Graphics and Modelling 29 (5), 676-684, 2011 | 20 | 2011 |
| New dopamine D3-selective receptor ligands containing a 6-Methoxy-1, 2, 3, 4-tetrahydroisoquinolin-7-ol motif S Gadhiya, P Cordone, RK Pal, E Gallicchio, L Wickstrom, T Kurtzman, ... ACS Medicinal Chemistry Letters 9 (10), 990-995, 2018 | 16 | 2018 |
| Exploring the free-energy landscape and thermodynamics of protein-protein association C Tse, L Wickstrom, M Kvaratskhelia, E Gallicchio, R Levy, N Deng Biophysical journal 119 (6), 1226-1238, 2020 | 15 | 2020 |
