Felice C. Lightstone
Felice C. Lightstone
Verified email at llnl.gov - Homepage
Cited by
Cited by
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
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
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
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
Computational lipidomics of the neuronal plasma membrane
HI Ingólfsson, TS Carpenter, H Bhatia, PT Bremer, SJ Marrink, ...
Biophysical journal 113 (10), 2271-2280, 2017
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
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
Accounting for water molecules in drug design
SE Wong, FC Lightstone
Expert opinion on drug discovery 6 (1), 65-74, 2011
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
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
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
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
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
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
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
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
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
Geminal dialkyl substitution, intramolecular reactions, and enzyme efficiency
FC Lightstone, TC Bruice
Journal of the American Chemical Society 116 (23), 10789-10790, 1994
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
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
The system can't perform the operation now. Try again later.
Articles 1–20