Alexander MacKerell

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Benoit RouxProfessor of Biochemistry, The university of ChicagoVerifierad e-postadress på uchicago.edu
Wenbo YuUniversity of Maryland, BaltimoreVerifierad e-postadress på outerbanks.umaryland.edu
Pedro E. M. LopesCSO, FastCompChem, LdaVerifierad e-postadress på fastcompchem.pt
Olgun GuvenchProfessor, University of New England School of PharmacyVerifierad e-postadress på une.edu
Kenno VanommeslaegheVrije Universiteit BrusselVerifierad e-postadress på kenno.org
Jing HuangAssociate Professor, Westlake UniversityVerifierad e-postadress på westlake.edu.cn
Igor VorobyovUniversity of California, Davis, Departments of Physiology and Membrane Biology & PharmacologyVerifierad e-postadress på ucdavis.edu
Richard W. PastorNIHVerifierad e-postadress på nhlbi.nih.gov
E. Prabhu RamanNurix TherapeuticsVerifierad e-postadress på nurixtx.com
Sean ZhuUniversity of Maryland, BaltimoreVerifierad e-postadress på umaryland.edu
Jeffery B. KlaudaProfessor of Chemical Engineering, University of MarylandVerifierad e-postadress på umd.edu
paul shapiroUniversity of MarylandVerifierad e-postadress på rx.umaryland.edu
Sunhwan JoSilcsBio, LLCVerifierad e-postadress på silcsbio.com
Michael FeigMichigan State UniversityVerifierad e-postadress på msu.edu
David J. WeberProfessor, University of MarylandVerifierad e-postadress på som.umaryland.edu
Steven FletcherAssociate Professor of Pharmaceutical Sciences at the University of MarylandVerifierad e-postadress på rx.umaryland.edu
Nilesh BanavaliResearch Scientist, Wadsworth Center; Assistant Professor, State University of New York at AlbanyVerifierad e-postadress på health.ny.gov
Charles L. Brooks IIICyrus Levinthal Distinguished University Professor of Chemistry and Biophysics; Warner-Lambert/ParkeVerifierad e-postadress på umich.edu
Justin LemkulAssociate Professor at Virginia TechVerifierad e-postadress på vt.edu
Chayan AcharyaSenior Consultant, Pharmetheus ABVerifierad e-postadress på pharmetheus.com

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Alexander MacKerell

Grollman Glick Professor of Pharmaceutical Sciences, University of Maryland, Baltimore

Verifierad e-postadress på rx.umaryland.edu - Startsida

computational chemistry computational biophysics


Titel Sortera efter citat Sortera efter år Sortera efter titel	Citeras av Citeras av	År
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins ^† AD MacKerell Jr, D Bashford, M Bellott, RL Dunbrack Jr, JD Evanseck, ... The journal of physical chemistry B 102 (18), 3586-3616, 1998	16202	1998
CHARMM: the biomolecular simulation program BR Brooks, CL Brooks III, AD Mackerell Jr, L Nilsson, RJ Petrella, B Roux, ... Journal of computational chemistry 30 (10), 1545-1614, 2009	9347	2009
CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields K Vanommeslaeghe, E Hatcher, C Acharya, S Kundu, S Zhong, J Shim, ... Journal of computational chemistry 31 (4), 671-690, 2010	7187	2010
CHARMM36m: an improved force field for folded and intrinsically disordered proteins J Huang, S Rauscher, G Nawrocki, T Ran, M Feig, BL De Groot, ... Nature methods 14 (1), 71-73, 2017	5409	2017
Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ₁ and χ₂ Dihedral Angles RB Best, X Zhu, J Shim, PEM Lopes, J Mittal, M Feig, AD MacKerell Jr Journal of chemical theory and computation 8 (9), 3257-3273, 2012	4497	2012
Update of the CHARMM all-atom additive force field for lipids: validation on six lipid types JB Klauda, RM Venable, JA Freites, JW O’Connor, DJ Tobias, ... The journal of physical chemistry B 114 (23), 7830-7843, 2010	4448	2010
Extending the treatment of backbone energetics in protein force fields: Limitations of gas‐phase quantum mechanics in reproducing protein conformational distributions in … AD Mackerell Jr, M Feig, CL Brooks III Journal of computational chemistry 25 (11), 1400-1415, 2004	3905	2004
CHARMM36 all‐atom additive protein force field: Validation based on comparison to NMR data J Huang, AD MacKerell Jr Journal of computational chemistry 34 (25), 2135-2145, 2013	3624	2013
CHARMM-GUI input generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM simulations using the CHARMM36 additive force field J Lee, X Cheng, S Jo, AD MacKerell, JB Klauda, W Im Biophysical journal 110 (3), 641a, 2016	3569	2016
Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing K Vanommeslaeghe, AD MacKerell Jr Journal of chemical information and modeling 52 (12), 3144-3154, 2012	1950	2012
All‐atom empirical force field for nucleic acids: I. Parameter optimization based on small molecule and condensed phase macromolecular target data N Foloppe, AD MacKerell, Jr Journal of computational chemistry 21 (2), 86-104, 2000	1946	2000
Automation of the CHARMM General Force Field (CGenFF) II: assignment of bonded parameters and partial atomic charges K Vanommeslaeghe, EP Raman, AD MacKerell Jr Journal of chemical information and modeling 52 (12), 3155-3168, 2012	1723	2012
Empirical force fields for biological macromolecules: overview and issues AD MacKerell Jr Journal of computational chemistry 25 (13), 1584-1604, 2004	1671	2004
Development and current status of the CHARMM force field for nucleic acids AD MacKerell Jr, N Banavali, N Foloppe Biopolymers: original Research on biomolecules 56 (4), 257-265, 2000	1330	2000
Improved treatment of the protein backbone in empirical force fields AD MacKerell Jr, M Feig, CL Brooks Journal of the American Chemical Society 126 (3), 698-699, 2004	1131	2004
Extension of the CHARMM general force field to sulfonyl‐containing compounds and its utility in biomolecular simulations W Yu, X He, K Vanommeslaeghe, AD MacKerell Jr Journal of computational chemistry 33 (31), 2451-2468, 2012	943	2012
An all-atom empirical energy function for the simulation of nucleic acids AD MacKerell Jr, J Wiorkiewicz-Kuczera, M Karplus Journal of the American Chemical society 117 (48), 11946-11975, 1995	943	1995
All‐atom empirical force field for nucleic acids: II. Application to molecular dynamics simulations of DNA and RNA in solution AD MacKerell Jr, NK Banavali Journal of computational chemistry 21 (2), 105-120, 2000	940	2000
An improved empirical potential energy function for molecular simulations of phospholipids SE Feller, AD MacKerell The Journal of Physical Chemistry B 104 (31), 7510-7515, 2000	898	2000
CHARMM: the energy function and its parameterization AD MacKerell Jr, B Brooks, CL Brooks III, L Nilsson, B Roux, Y Won, ... Encyclopedia of computational chemistry 1, 2002	890	2002

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