Felice C. Lightstone
Felice C. Lightstone
Verified email at llnl.gov - Homepage
Title
Cited by
Cited by
Year
Ground state and transition state contributions to the rates of intramolecular and enzymatic reactions
TC Bruice, FC Lightstone
Accounts of chemical research 32 (2), 127-136, 1999
2871999
Ground state conformations and entropic and enthalpic factors in the efficiency of intramolecular and enzymatic reactions. 1. Cyclic anhydride formation by substituted …
FC Lightstone, TC Bruice
Journal of the American Chemical Society 118 (11), 2595-2605, 1996
2171996
A first principles molecular dynamics simulation of the hydrated magnesium ion
FC Lightstone, E Schwegler, RQ Hood, F Gygi, G Galli
Chemical Physics Letters 343 (5-6), 549-555, 2001
1892001
A method to predict blood-brain barrier permeability of drug-like compounds using molecular dynamics simulations
TS Carpenter, DA Kirshner, EY Lau, SE Wong, JP Nilmeier, FC Lightstone
Biophysical journal 107 (3), 630-641, 2014
1572014
Computational lipidomics of the neuronal plasma membrane
HI Ingólfsson, TS Carpenter, H Bhatia, PT Bremer, SJ Marrink, ...
Biophysical journal 113 (10), 2271-2280, 2017
1012017
Predicting a Drug’s Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data
BJ Bennion, NA Be, MW McNerney, V Lao, EM Carlson, CA Valdez, ...
The journal of physical chemistry B 121 (20), 5228-5237, 2017
952017
A First‐Principles Molecular Dynamics Study of Calcium in Water
FC Lightstone, E Schwegler, M Allesch, F Gygi, G Galli
ChemPhysChem 6 (9), 1745-1749, 2005
942005
Accounting for water molecules in drug design
SE Wong, FC Lightstone
Expert opinion on drug discovery 6 (1), 65-74, 2011
892011
Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad …
LW Tari, M Trzoss, DC Bensen, X Li, Z Chen, T Lam, J Zhang, ...
Bioorganic & medicinal chemistry letters 23 (5), 1529-1536, 2013
882013
Tricyclic GyrB/ParE (TriBE) inhibitors: a new class of broad-spectrum dual-targeting antibacterial agents
LW Tari, X Li, M Trzoss, DC Bensen, Z Chen, T Lam, J Zhang, SJ Lee, ...
PloS one 8 (12), e84409, 2013
872013
The use of one-bead one-compound combinatorial library technology to discover high-affinity αvβ3 integrin and cancer targeting arginine-glycine-aspartic acid ligands with a …
W Xiao, Y Wang, EY Lau, J Luo, N Yao, C Shi, L Meza, H Tseng, Y Maeda, ...
Molecular cancer therapeutics 9 (10), 2714-2723, 2010
812010
Toward a small molecule, biomimetic carbonic anhydrase model: theoretical and experimental investigations of a panel of zinc (II) aza-macrocyclic catalysts
L Koziol, CA Valdez, SE Baker, EY Lau, WC Floyd III, SE Wong, ...
Inorganic chemistry 51 (12), 6803-6812, 2012
732012
Toward fully automated high performance computing drug discovery: a massively parallel virtual screening pipeline for docking and molecular mechanics/generalized Born surface …
X Zhang, SE Wong, FC Lightstone
Journal of chemical information and modeling 54 (1), 324-337, 2014
712014
Separation of ground state and transition state effects in intramolecular and enzymatic reactions. 2. A theoretical study of the formation of transition states in cyclic …
FC Lightstone, TC Bruice
Journal of the American Chemical Society 119 (39), 9103-9113, 1997
691997
Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines
X Zhang, SE Wong, FC Lightstone
Journal of computational chemistry 34 (11), 915-927, 2013
682013
Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE), Part II: development of inhibitors with broad spectrum, Gram-negative antibacterial activity
M Trzoss, DC Bensen, X Li, Z Chen, T Lam, J Zhang, CJ Creighton, ...
Bioorganic & medicinal chemistry letters 23 (5), 1537-1543, 2013
682013
Non-enzymatic and enzymatic hydrolysis of alkyl halides: A haloalkane dehalogenation enzyme evolved to stabilize the gas-phase transition state of an SN2 displacement reaction
FC Lightstone, YJ Zheng, AH Maulitz, TC Bruice
Proceedings of the National Academy of Sciences 94 (16), 8417-8420, 1997
681997
Geminal dialkyl substitution, intramolecular reactions, and enzyme efficiency
FC Lightstone, TC Bruice
Journal of the American Chemical Society 116 (23), 10789-10790, 1994
661994
Molecular dynamics simulations of ground and transition states for the Sn2 displacement of Cl-from 1, 2-dichloroethane at the active site of Xanthobacter autotrophicus …
FC Lightstone, YJ Zheng, TC Bruice
Journal of the American Chemical Society 120 (23), 5611-5621, 1998
611998
Quantitative structure‐activity relationship of flavonoids for inhibition of heterocyclic amine mutagenicity
FT Hatch, FC Lightstone, ME Colvin
Environmental and molecular mutagenesis 35 (4), 279-299, 2000
592000
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