A D MacKerell Jr
Overview
Explore the profile of A D MacKerell Jr including associated specialties, affiliations and a list of published articles.
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39
Citations
7842
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Recent Articles
1.
Vanommeslaeghe K, MacKerell Jr A
Biochim Biophys Acta
. 2014 Aug;
1850(5):861-871.
PMID: 25149274
Background: Molecular Mechanics (MM) is the method of choice for computational studies of biomolecular systems owing to its modest computational cost, which makes it possible to routinely perform molecular dynamics...
2.
Oyer J, Huang X, Zheng Y, Shim J, Ezponda T, Carpenter Z, et al.
Leukemia
. 2013 Jul;
28(1):198-201.
PMID: 23823660
No abstract available.
3.
Vanommeslaeghe K, MacKerell Jr A
J Chem Inf Model
. 2012 Nov;
52(12):3144-54.
PMID: 23146088
Molecular mechanics force fields are widely used in computer-aided drug design for the study of drug-like molecules alone or interacting with biological systems. In simulations involving biological macromolecules, the biological...
4.
Vanommeslaeghe K, Raman E, MacKerell Jr A
J Chem Inf Model
. 2012 Nov;
52(12):3155-68.
PMID: 23145473
Molecular mechanics force fields are widely used in computer-aided drug design for the study of drug candidates interacting with biological systems. In these simulations, the biological part is typically represented...
5.
Pastor R, MacKerell Jr A
J Phys Chem Lett
. 2011 Jul;
2(13):1526-1532.
PMID: 21760975
The development of the CHARMM additive all-atom lipid force field (FF) is traced from the early 1990's to the most recent version (C36) published in 2010. Though simulations with early...
6.
Semenyuk A, Darian E, Liu J, Majumdar A, Cuenoud B, Miller P, et al.
Biochemistry
. 2010 Aug;
49(36):7867-78.
PMID: 20701359
The DNA triple helix consists of a third strand of nucleic acid lying in the major groove of an intact DNA duplex. The most stable triplexes form on polypurine:polypyrimidine sequences,...
7.
Vanommeslaeghe K, Hatcher E, Acharya C, Kundu S, Zhong S, Shim J, et al.
J Comput Chem
. 2009 Jul;
31(4):671-90.
PMID: 19575467
The widely used CHARMM additive all-atom force field includes parameters for proteins, nucleic acids, lipids, and carbohydrates. In the present article, an extension of the CHARMM force field to drug-like...
8.
Brooks B, Brooks 3rd C, MacKerell Jr A, Nilsson L, Petrella R, Roux B, et al.
J Comput Chem
. 2009 May;
30(10):1545-614.
PMID: 19444816
CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades with a primary focus on...
9.
Foloppe N, Nilsson L, MacKerell Jr A
Biopolymers
. 2002 Mar;
61(1):61-76.
PMID: 11891629
In recent years, the use of high-level ab initio calculations has allowed for the intrinsic conformational properties of nucleic acid building blocks to be revisited. This has provided new insights...
10.
MacKerell Jr A, Banavali N, Foloppe N
Biopolymers
. 2002 Jan;
56(4):257-65.
PMID: 11754339
The CHARMM27 all-atom force field for nucleic acids represents a highly optimized model for investigations of nucleic acids via empirical force field calculations. The force field satisfactorily treats the A,...