Lightstone FC - Search Results

1

A first-principles molecular dynamics study of calcium in water.

Lightstone FC, Schwegler E, Allesch M, Gygi F, Galli G. Lightstone FC, et al. Chemphyschem. 2005 Sep 5;6(9):1745-9. doi: 10.1002/cphc.200500053. Chemphyschem. 2005. PMID: 16013079 No abstract available.

2

First principles and classical molecular dynamics simulations of solvated benzene.

Allesch M, Lightstone FC, Schwegler E, Galli G. Allesch M, et al. Among authors: lightstone fc. J Chem Phys. 2008 Jan 7;128(1):014501. doi: 10.1063/1.2806288. J Chem Phys. 2008. PMID: 18190198

3

Quantitative Assessment of Electrostatic Embedding in Density Functional Theory Calculations of Biomolecular Systems.

Fattebert JL, Law RJ, Bennion B, Lau EY, Schwegler E, Lightstone FC. Fattebert JL, et al. Among authors: lightstone fc. J Chem Theory Comput. 2009 Sep 8;5(9):2257-64. doi: 10.1021/ct900209y. J Chem Theory Comput. 2009. PMID: 26616612

4

Large-Scale First-Principles Molecular Dynamics Simulations with Electrostatic Embedding: Application to Acetylcholinesterase Catalysis.

Fattebert JL, Lau EY, Bennion BJ, Huang P, Lightstone FC. Fattebert JL, et al. Among authors: lightstone fc. J Chem Theory Comput. 2015 Dec 8;11(12):5688-95. doi: 10.1021/acs.jctc.5b00606. Epub 2015 Nov 5. J Chem Theory Comput. 2015. PMID: 26642985

5

Identification of novel small molecule ligands that bind to tetanus toxin.

Lightstone FC, Prieto MC, Singh AK, Piqueras MC, Whittal RM, Knapp MS, Balhorn R, Roe DC. Lightstone FC, et al. Chem Res Toxicol. 2000 May;13(5):356-62. doi: 10.1021/tx000009e. Chem Res Toxicol. 2000. PMID: 10813652

6

Environmental effects on the structure of metal ion-DOTA complexes: an ab initio study of radiopharmaceutical metals.

Lau EY, Lightstone FC, Colvin ME. Lau EY, et al. Among authors: lightstone fc. Inorg Chem. 2006 Nov 13;45(23):9225-32. doi: 10.1021/ic0602897. Inorg Chem. 2006. PMID: 17083220

7

An ion gating mechanism of gastric H,K-ATPase based on molecular dynamics simulations.

Law RJ, Munson K, Sachs G, Lightstone FC. Law RJ, et al. Among authors: lightstone fc. Biophys J. 2008 Sep 15;95(6):2739-49. doi: 10.1529/biophysj.107.128025. Epub 2008 Jun 20. Biophys J. 2008. PMID: 18567633 Free PMC article.

8

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

Zhang X, Wong SE, Lightstone FC. Zhang X, et al. Among authors: lightstone fc. J Comput Chem. 2013 Apr 30;34(11):915-27. doi: 10.1002/jcc.23214. Epub 2013 Jan 23. J Comput Chem. 2013. PMID: 23345155

9

Molecular recognition of aromatic rings by flavin: electrostatics and dispersion determine ring positioning above isoalloxazine.

Koziol L, Kumar N, Wong SE, Lightstone FC. Koziol L, et al. Among authors: lightstone fc. J Phys Chem A. 2013 Dec 5;117(48):12946-52. doi: 10.1021/jp407193c. Epub 2013 Nov 20. J Phys Chem A. 2013. PMID: 24229368

10

Toward fully automated high performance computing drug discovery: a massively parallel virtual screening pipeline for docking and molecular mechanics/generalized Born surface area rescoring to improve enrichment.

Zhang X, Wong SE, Lightstone FC. Zhang X, et al. Among authors: lightstone fc. J Chem Inf Model. 2014 Jan 27;54(1):324-37. doi: 10.1021/ci4005145. Epub 2014 Jan 3. J Chem Inf Model. 2014. PMID: 24358939

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