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Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone $\phi$, $\psi$ and Side-Chain $\chi1$ and $\chi2$ Dihedral Angles

R. Best, X. Zhu, J. Shim, P. Lopes, J. Mittal, M. Feig, and A. MacKerell. Journal of Chemical Theory and Computation, 8 (9): 3257-3273 (2012)PMID: 23341755.
DOI: 10.1021/ct300400x

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Alexander D F Lahmann

D Böttger

D Zeppenfeld

D Zumkeller

D Riethmacher

Other publications of authors with the same name

Extending the treatment of backbone energetics in protein force fields: Limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulationsA. Mackerell, M. Feig, and C. Brooks. Journal of Computational Chemistry, 25 (11): 1400--1415 (2004)Glycogen phosphorylase inhibitor identification targeting the inhibitor binding site using virtual screening and experimental validationS. Zhong, K. Alexacou, M. Charavgi, C. Tiraidis, S. Zographos, D. Leonidas, E. Chrysina, N. Oikonomakos, and A. MacKerell. Abstracts of Papers of the American Chemical Society, (August 2010)Meeting Abstract.Empirical force fields for biological macromolecules: Overview and issuesA. Mackerell. Journal of Computational Chemistry, 25 (13): 1584--1604 (2004)Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone $\phi$, $\psi$ and Side-Chain $\chi1$ and $\chi2$ Dihedral AnglesR. Best, X. Zhu, J. Shim, P. Lopes, J. Mittal, M. Feig, and A. MacKerell. Journal of Chemical Theory and Computation, 8 (9): 3257-3273 (2012)PMID: 23341755.Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing.K. Vanommeslaeghe, and A. Jr.. Journal of Chemical Information and Modeling, 52 (12): 3144-3154 (2012)Insights into substrate recognition and specificity for IgG by Endoglycosidase S2.A. Aytenfisu, D. Deredge, E. Klontz, J. Du, E. Sundberg, and A. Jr.. PLoS Comput. Biol., (2021)CHARMM fluctuating charge force field for proteins: II Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.S. Patel, A. Jr., and C. III. J. Comput. Chem., 25 (12): 1504-1514 (2004)Additive CHARMM force field for naturally occurring modified ribonucleotides.Y. Xu, K. Vanommeslaeghe, A. Aleksandrov, A. Jr., and L. Nilsson. J. Comput. Chem., 37 (10): 896-912 (2016)Optimization and Evaluation of Site-Identification by Ligand Competitive Saturation (SILCS) as a Tool for Target-Based Ligand Optimization.V. Ustach, S. Lakkaraju, S. Jo, W. Yu, W. Jiang, and A. Jr.. J. Chem. Inf. Model., 59 (6): 3018-3035 (2019)Computation of the influence of chemical substitution on the pKa of pyridine using semiempirical and ab initio methodsI. Chen, and D. MacKerell, Jr. Theor. Chem. Accounts Theory, Comput. Model. (Theoretica Chim. Acta), (2000)

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Disambiguation of "MacKerell, Alexander D."