Lightstone, Felice C: шукати на сайті Z-Library

Carpenter, Timothy S, López, Cesar A., Neale, Christopher, Montour, Cameron, Ingólfsson, Helgi Ingólfur, Di Natale, Francesco, Lightstone, Felice C, Gnanakaran, Sandrasegaram

Рік:

2018

Мова:

english

Файл:

PDF, 42 KB

english, 2018

Capturing Phase Behavior of Ternary Lipid Mixtures with a Refined Martini Coarse-Grained Force Field

Журнал:

Journal of Chemical Theory and Computation

Рік:

2018

Мова:

english

Файл:

PDF, 5.51 MB

english, 2018

MemSurfer: A Tool for Robust Computation and Characterization of Curved Membranes

Bhatia, Harsh, Ingólfsson, Helgi I, Carpenter, Timothy S, Lightstone, Felice C, Bremer, Peer-Timo

Журнал:

Journal of Chemical Theory and Computation

Рік:

2019

Мова:

english

Файл:

PDF, 33.77 MB

english, 2019

Molecular Process of Gramicidin a Dimerization Determined with Milliseconds Atomistic Simulations and Machine Learning

Sun, Delin, He, Stewart, Drew Bennett, W.F., Lightstone, Felice C., IngÃ³lfsson, Helgi I.

Журнал:

Zhang, Xiaohua, Sundram, Shiv, Oppelstrup, Tomas, Kokkila-Schumacher, Sara I. L., Carpenter, Timothy S., IngÃ³lfsson, Helgi I., Streitz, Frederick H., Lightstone, Felice C., Glosli, James N.

Рік:

2020

Мова:

english

Файл:

PDF, 48 KB

english, 2020

ddcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field

Журнал:

The Journal of Chemical Physics

Рік:

2020

Файл:

PDF, 2.14 MB

2020

Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning

Bennett, W.F. Drew, He, Stewart, Bilodeau, Camille L, Jones, Derek, Sun, Delin, Kim, Hyojin, Allen, Jonathan, Lightstone, Felice C, IngÃ³lfsson, Helgi I

Журнал:

Journal of Chemical Information and Modeling

Рік:

2020

Файл:

PDF, 981 KB

2020

ChemInform Abstract: Ground State and Transition State Contributions to the Rates of Intramolecular and Enzymatic Reactions

Thomas C. Bruice, Felice C. Lightstone

Журнал:

ChemInform

Рік:

1999

Файл:

PDF, 24 KB

1999

A First-Principles Molecular Dynamics Study of Calcium in Water

Felice C. Lightstone, Eric Schwegler, Markus Allesch, François Gygi, Giulia Galli

Журнал:

ChemPhysChem

Рік:

2005

Мова:

english

Файл:

PDF, 108 KB

english, 2005

Enthalpy and Entropy in Ring Closure Reactions

Felice C. Lightstone, Thomas C. Bruice

Журнал:

Bioorganic Chemistry

Рік:

1998

Мова:

english

Файл:

PDF, 228 KB

english, 1998

The Structures of the Enzyme–Substrate Complex and Transition State Formed in the SN2 Displacement of Cl−from 1,2-Dichloroethane at the Active Site ofXanthobacter autotrophicusHaloalkane Dehalogenase

Felice C. Lightstone, Ya-Jun Zheng, Thomas C. Bruice

Журнал:

Bioorganic Chemistry

Рік:

1998

Мова:

english

Файл:

PDF, 208 KB

english, 1998

Dynamics of DNA encapsulated in a hydrophobic nanotube

Edmond Y. Lau, Felice C. Lightstone, Michael E. Colvin

Журнал:

Chemical Physics Letters

Рік:

2005

Мова:

english

Файл:

PDF, 452 KB

english, 2005

Designing small-molecule catalysts for CO2 capture

Sergio E. Wong, Edmond Y. Lau, Heather J. Kulik, Joseph H. Satcher, Carlos Valdez, Marcus Worsely, Felice C. Lightstone, Roger Aines

Журнал:

Energy Procedia

Рік:

2011

Мова:

english

Файл:

PDF, 332 KB

english, 2011

Design, synthesis, and characterization of a novel hexa-azacyclophane and interactions with d(CGCA3T3GCG)2, ctDNA and T4DNA

Thomas C. Bruice, Yu Chi Yip, Andrei Blaskó, Felice C. Lightstone, Kenneth A. Browne, Mark E. Petyak, Jia Luo

Журнал:

Tetrahedron

Рік:

1997

Мова:

english

Файл:

PDF, 1.32 MB

english, 1997

Mass spectrometry and non-covalent protein-ligand complexes: confirmation of binding sites and changes in tertiary structure

Sharon J Shields, Olayinka Oyeyemi, Felice C Lightstone, Rod Balhorn

Журнал:

Journal of the American Society for Mass Spectrometry

Рік:

2003

Мова:

english

Файл:

PDF, 516 KB

english, 2003

A first principles molecular dynamics simulation of the hydrated magnesium ion

Felice C. Lightstone, Eric Schwegler, Randolph Q. Hood, François Gygi, Giulia Galli

Журнал:

Chemical Physics Letters

Рік:

2001

Мова:

english

Файл:

PDF, 146 KB

english, 2001

Highly Potent, Water Soluble Benzimidazole Antagonist for Activated α4β1 Integrin

Andrei, Mirela, Lau, Edmond Y., Carpenter, Richard D., Lightstone, Felice C., Liu, Ruiwu, Lam, Kit S., Kurth, Mark J.

Журнал:

Journal of Medicinal Chemistry

Рік:

2007

Мова:

english

Файл:

PDF, 257 KB

english, 2007

A Role for Loop F in Modulating GABA Binding Affinity in the GABAA Receptor

Timothy S. Carpenter, Edmond Y. Lau, Felice C. Lightstone

Журнал:

Journal of Molecular Biology

Рік:

2012

Мова:

english

Файл:

PDF, 1.59 MB

english, 2012

Approaches to efficiently estimate solvation and explicit water energetics in ligand binding: the use of WaterMap

Yang, Yue, Lightstone, Felice C, Wong, Sergio E

Журнал:

Expert Opinion on Drug Discovery

Рік:

2013

Мова:

english

Файл:

PDF, 278 KB

english, 2013

Modeling Neuronal Nicotinic and GABA Receptors: Important Interface Salt-Links and Protein Dynamics

Law, Richard J., Lightstone, Felice C.

Журнал:

Carpenter, Timothy S., Lau, Edmond Y., Lightstone, Felice C.

Рік:

2009

Мова:

english

Файл:

PDF, 1.36 MB

english, 2009

A Molecular Dynamics Study on the Effect of Disulfide Bonds in Cys-Loop Ligand-Gated GABAA Receptors

Журнал:

Law, Richard J., Munson, Keith, Sachs, George, Lightstone, Felice C.

Рік:

2012

Мова:

english

Файл:

PDF, 39 KB

english, 2012

An Ion Gating Mechanism of Gastric H,K-ATPase Based on Molecular Dynamics Simulations

Журнал:

Law, Richard J., Lightstone, Felice C.

Рік:

2008

Мова:

english

Файл:

PDF, 934 KB

english, 2008

Gaba Receptor Insecticide Non-Competitive Antagonists May Bind at Allosteric Modulator Sites

Журнал:

International Journal of Neuroscience

Рік:

2008

Мова:

english

Файл:

PDF, 960 KB

english, 2008

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 Anhydride Formation

Lightstone, Felice C., Bruice, Thomas C.

Журнал:

Lightstone, Felice C., Zheng, Ya-Jun, Bruice, Thomas C.

Рік:

1997

Мова:

english

Файл:

PDF, 422 KB

english, 1997

Molecular Dynamics Simulations of Ground and Transition States for the S N 2 Displacement of Cl - from 1,2-Dichloroethane at the Active Site of Xanthobacter autotrophicus Haloalkane Dehalogenase †

Журнал:

Bruice, Thomas C., Lightstone, Felice C.

Рік:

1998

Мова:

english

Файл:

PDF, 280 KB

english, 1998

Ground State and Transition State Contributions to the Rates of Intramolecular and Enzymatic Reactions

Журнал:

Accounts of Chemical Research

Рік:

1999

Мова:

english

Файл:

PDF, 254 KB

english, 1999

PhIP Carcinogenicity in Breast Cancer: Computational and Experimental Evidence for Competitive Interactions with Human Estrogen Receptor

Bennion, Brian J., Cosman, Monique, Lightstone, Felice C., Knize, Mark G., Montgomery, Jennifer L., Bennett, L. Michelle, Felton, James S., Kulp, Kristen S.

Журнал:

Journal of Medicinal Chemistry

Рік:

2005

Мова:

english

Файл:

PDF, 330 KB

english, 2005

Selectively Targeting T- and B-Cell Lymphomas: A Benzothiazole Antagonist of α 4 β 1 Integrin

Carpenter, Richard D., Andrei, Mirela, Aina, Olulanu H., Lau, Edmond Y., Lightstone, Felice C., Liu, Ruiwu, Lam, Kit S., Kurth, Mark J.

Журнал:

Рік:

2009

Мова:

english

Файл:

PDF, 1.06 MB

english, 2009

Identification of a Possible Secondary Picrotoxin-Binding Site on the GABA A Receptor

Carpenter, Timothy S., Lau, Edmond Y., Lightstone, Felice C.

Журнал:

Navid, Ali, Ng, David M, Stewart, Benjamin J, Wong, Sergio E, Lightstone, Felice C

Рік:

2013

Мова:

english

Файл:

PDF, 4.95 MB

english, 2013

QuantitativeIn Silicoanalysis of transient metabolism of acetaminophen and associated causes of hepatotoxicity in humans

Журнал:

In Silico Pharmacology

Рік:

2013

Мова:

english

Файл:

PDF, 449 KB

english, 2013

Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines

Zhang, Xiaohua, Wong, Sergio E., Lightstone, Felice C.

Журнал:

Journal of Computational Chemistry

Рік:

2013

Мова:

english

Файл:

PDF, 1.50 MB

english, 2013

Details of GABA Binding to the GABA-A Receptor Revealed by Molecular Dynamics

Carpenter, Tim S., Lightstone, Felice C.

Журнал:

Carpenter, Timothy, Lightstone, Felice

Рік:

2013

Мова:

english

Файл:

PDF, 43 KB

english, 2013

Molecular Dynamics Simulations of the GABA Type A Receptor

Журнал:

Carpenter, Timothy S., Lau, Edmond Y., Kirshner, Daniel A., Lightstone, Felice C.

Рік:

2010

Мова:

english

Файл:

PDF, 43 KB

english, 2010

Prediction of Blood-Brain Barrier Permeability from Molecular Dynamics Simulations

Журнал:

Benner, W. Henry, Lewis, Gregory S., Hering, Susanne V., Selgelke, Brent, Corzett, Michelle, Evans, James E., Lightstone, Felice C.

Рік:

2014

Мова:

english

Файл:

PDF, 37 KB

english, 2014

Re-Electrospraying Splash-Landed Proteins and Nanoparticles

Журнал:

Analytical Chemistry

Рік:

2012

Мова:

english

Файл:

PDF, 329 KB

english, 2012

Nonenzymatic and Enzymatic Hydrolysis of Alkyl Halides: A Theoretical Study of the SN2 Reactions of Acetate and Hydroxide Ions with Alkyl Chlorides

Andreas H. Maulitz, Felice C. Lightstone, Ya-Jun Zheng and Thomas C. Bruice

Журнал:

Proceedings of the National Academy of Sciences

Рік:

1997

Мова:

english

Файл:

PDF, 988 KB

english, 1997

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

Felice C. Lightstone, Ya-Jun Zheng, Andreas H. Maulitz and Thomas C. Bruice

Журнал:

Proceedings of the National Academy of Sciences

Рік:

1997

Мова:

english

Файл:

PDF, 1.11 MB

english, 1997

A Method to Predict Blood-Brain Barrier Permeability of Drug-Like Compounds Using Molecular Dynamics Simulations

Carpenter, Timothy S., Kirshner, Daniel A., Lau, Edmond Y., Wong, Sergio E., Nilmeier, Jerome P., Lightstone, Felice C.

Журнал:

Lau, Edmond Y., Felton, James S., Lightstone, Felice C.

Рік:

2014

Мова:

english

Файл:

PDF, 1.40 MB

english, 2014

Insights into the O-Acetylation Reaction of Hydroxylated Heterocyclic Amines by Human Arylamine N-Acetyltransferases: A Computational Study

Журнал:

Koziol, Lucas, Essiz, Sebnem G., Wong, Sergio E., Lau, Edmond Y., Valdez, Carlos A., Satcher, Joe H., Aines, Roger D., Lightstone, Felice C.

Рік:

2006

Мова:

english

Файл:

PDF, 460 KB

english, 2006

Computational Analysis of a Zn-Bound Tris(imidazolyl) Calix[6]arene Aqua Complex: Toward Incorporating Second-Coordination Sphere Effects into Carbonic Anhydrase Biomimetics

Журнал:

Journal of Chemical Theory and Computation

Рік:

2013

Мова:

english

Файл:

PDF, 1.73 MB

english, 2013

Identification of Novel Small Molecule Ligands That Bind to Tetanus Toxin

Lightstone, Felice C., Prieto, Maria C., Singh, Anup K., Piqueras, Mari Carmen, Whittal, Randy M., Knapp, Mark S., Balhorn, Rod, Roe, Diana C.

Журнал:

Lightstone, Felice C., Bruice, Thomas C.

Рік:

2000

Мова:

english

Файл:

PDF, 217 KB

english, 2000

Ground State Conformations and Entropic and Enthalpic Factors in the Efficiency of Intramolecular and Enzymatic Reactions. 1. Cyclic Anhydride Formation by Substituted Glutarates, Succinate, and 3,6-Endoxo-Δ 4 -tetrahydrophthalate Monophenyl Esters

Журнал:

Lau, Edmond Y., Lightstone, Felice C., Colvin, Michael E.

Рік:

1996

Мова:

english

Файл:

PDF, 340 KB

english, 1996

Environmental Effects on the Structure of Metal Ion−DOTA Complexes: An ab I nitio Study of Radiopharmaceutical Metals

Журнал:

Inorganic Chemistry

Рік:

2006

Мова:

english

Файл:

PDF, 299 KB

english, 2006

Geminal Dialkyl Substitution, Intramolecular Reactions, and Enzyme Efficiency

Lightstone, Felice C., Bruice, Thomas C.

Журнал:

Рік:

1994

Мова:

english

Файл:

PDF, 1.29 MB

english, 1994

Identification of Novel Small Molecules That Bind to Two Different Sites on the Surface of Tetanus Toxin C Fragment

Cosman, Monique, Lightstone, Felice C., Krishnan, V. V., Zeller, Loreen, Prieto, Maria C., Roe, Diana C., Balhorn, Rod

Журнал: