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Lauren Wickstrom
Lauren Wickstrom
Verified email at bmcc.cuny.edu
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Year
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
82232015
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
2602009
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
1802006
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
1672007
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
942013
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
662015
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
662014
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
652006
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
522008
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
442017
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
402016
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
332012
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
332007
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
282016
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
232021
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
232017
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
212020
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
202011
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
162018
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
152020
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