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Alexander D Mackerell

Showing results (211-220 of 403) with videos related to

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Journal of Computational Chemistry|May 13, 2015
Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator modelJustin A Lemkul, Benoît Roux, David van der Spoel, et al.
Journal of Computational Chemistry|October 27, 2016
Estimation of relative free energies of binding using pre-computed ensembles based on the single-step free energy perturbation and the site-identification by Ligand competitive saturation approachesE Prabhu Raman, Sirish Kaushik Lakkaraju, Rajiah Aldrin Denny, et al.
The Journal of Physical Chemistry. B|February 28, 2008
Understanding the dielectric properties of liquid amides from a polarizable force fieldEdward Harder, Victor M Anisimov, Troy Whitfield, et al.
Proteins|March 3, 2011
Structural mechanism associated with domain opening in gain-of-function mutations in SHP2 phosphataseEva Darian, Olgun Guvench, Bing Yu, et al.
Chemmedchem|November 27, 2010
Small-molecule inhibitors of the ERK signaling pathway: Towards novel anticancer therapeuticsJeremy L Yap, Shilpa Worlikar, Alexander D MacKerell, et al.
Journal of Chemical Information and Modeling|May 1, 2013
Conformational determinants of the activity of antiproliferative factor glycopeptideSairam S Mallajosyula, Kristie M Adams, Joseph J Barchi, et al.
Journal of Medicinal Chemistry|May 28, 2010
Molecular switch controlling the binding of anionic bile acid conjugates to human apical sodium-dependent bile acid transporterRana Rais, Chayan Acharya, Gasirat Tririya, et al.
Scientific Reports|July 2, 2017
Conformational Heterogeneity of the HIV Envelope Glycan ShieldMingjun Yang, Jing Huang, Raphael Simon, et al.
Journal of Pharmaceutical Sciences|November 24, 2011
Identification of novel nonsteroidal compounds as substrates or inhibitors of hASBTVidula Kolhatkar, Lei Diao, Chayan Acharya, et al.
Biochimica Et Biophysica Acta. General Subjects|January 9, 2020
Identification and characterization of fragment binding sites for allosteric ligand design using the site identification by ligand competitive saturation hotspots approach (SILCS-Hotspots)Alexander D MacKerell, Sunhwan Jo, Sirish Kaushik Lakkaraju, et al.
Pageof 41

Showing results (211-220 of 403) with videos related to

Sort By:
Pageof 41
Journal of Computational Chemistry|May 13, 2015
Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator modelJustin A Lemkul, Benoît Roux, David van der Spoel, et al.
Journal of Computational Chemistry|October 27, 2016
Estimation of relative free energies of binding using pre-computed ensembles based on the single-step free energy perturbation and the site-identification by Ligand competitive saturation approachesE Prabhu Raman, Sirish Kaushik Lakkaraju, Rajiah Aldrin Denny, et al.
The Journal of Physical Chemistry. B|February 28, 2008
Understanding the dielectric properties of liquid amides from a polarizable force fieldEdward Harder, Victor M Anisimov, Troy Whitfield, et al.
Proteins|March 3, 2011
Structural mechanism associated with domain opening in gain-of-function mutations in SHP2 phosphataseEva Darian, Olgun Guvench, Bing Yu, et al.
Chemmedchem|November 27, 2010
Small-molecule inhibitors of the ERK signaling pathway: Towards novel anticancer therapeuticsJeremy L Yap, Shilpa Worlikar, Alexander D MacKerell, et al.
Journal of Chemical Information and Modeling|May 1, 2013
Conformational determinants of the activity of antiproliferative factor glycopeptideSairam S Mallajosyula, Kristie M Adams, Joseph J Barchi, et al.
Journal of Medicinal Chemistry|May 28, 2010
Molecular switch controlling the binding of anionic bile acid conjugates to human apical sodium-dependent bile acid transporterRana Rais, Chayan Acharya, Gasirat Tririya, et al.
Scientific Reports|July 2, 2017
Conformational Heterogeneity of the HIV Envelope Glycan ShieldMingjun Yang, Jing Huang, Raphael Simon, et al.
Journal of Pharmaceutical Sciences|November 24, 2011
Identification of novel nonsteroidal compounds as substrates or inhibitors of hASBTVidula Kolhatkar, Lei Diao, Chayan Acharya, et al.
Biochimica Et Biophysica Acta. General Subjects|January 9, 2020
Identification and characterization of fragment binding sites for allosteric ligand design using the site identification by ligand competitive saturation hotspots approach (SILCS-Hotspots)Alexander D MacKerell, Sunhwan Jo, Sirish Kaushik Lakkaraju, et al.
Pageof 41