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Alexander D Mackerell

Showing results (101-110 of 402) with videos related to

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The Journal of Chemical Physics|December 12, 2024
Grand canonical Monte Carlo and deep learning assisted enhanced sampling to characterize the distribution of Mg2+ and influence of the Drude polarizable force field on the stability of folded states of the twister ribozymePrabin Baral, Mert Y Sengul, Alexander D MacKerell
Current Drug Targets. Infectious Disorders|December 5, 2002
Structure-based inhibitor design targeting HIV-1 integraseI-Jen Chen, Nouri Neamati, Alexander D MacKerell
Journal of Chemical Theory and Computation|August 1, 2022
SILCS-RNA: Toward a Structure-Based Drug Design Approach for Targeting RNAs with Small MoleculesAbhishek A Kognole, Anthony Hazel, Alexander D MacKerell
Methods in Molecular Biology (Clifton, N.J.)|November 29, 2022
Computer-Aided Drug Design: An UpdateWenbo Yu, David J Weber, Alexander D MacKerell
Journal of Chemical Theory and Computation|April 26, 2018
CHARMM Drude Polarizable Force Field for Glycosidic Linkages Involving Pyranoses and FuranosesAsaminew H Aytenfisu, Mingjun Yang, Alexander D MacKerell
BMC Structural Biology|March 24, 2007
Tyr66 acts as a conformational switch in the closed-to-open transition of the SHP-2 N-SH2-domain phosphotyrosine-peptide binding cleftOlgun Guvench, Cheng-Kui Qu, Alexander D MacKerell
Mini Reviews in Medicinal Chemistry|June 23, 2007
A search for inhibitors of S100B, a member of the S100 family of calcium-binding proteinsJoseph Markowitz, Alexander D MacKerell, David J Weber
The Journal of Physical Chemistry. B|August 20, 2014
Perturbation of long-range water dynamics as the mechanism for the antifreeze activity of antifreeze glycoproteinSairam S Mallajosyula, Kenno Vanommeslaeghe, Alexander D MacKerell
The Journal of Physical Chemistry. B|February 26, 2014
Polarizable empirical force field for hexopyranose monosaccharides based on the classical Drude oscillatorDhilon S Patel, Xibing He, Alexander D MacKerell
Journal of Chemical Theory and Computation|November 13, 2012
Site-Specific Fragment Identification Guided by Single-Step Free Energy Perturbation CalculationsE Prabhu Raman, Kenno Vanommeslaeghe, Alexander D Mackerell
Pageof 41

Showing results (101-110 of 402) with videos related to

Sort By:
Pageof 41
The Journal of Chemical Physics|December 12, 2024
Grand canonical Monte Carlo and deep learning assisted enhanced sampling to characterize the distribution of Mg2+ and influence of the Drude polarizable force field on the stability of folded states of the twister ribozymePrabin Baral, Mert Y Sengul, Alexander D MacKerell
Current Drug Targets. Infectious Disorders|December 5, 2002
Structure-based inhibitor design targeting HIV-1 integraseI-Jen Chen, Nouri Neamati, Alexander D MacKerell
Journal of Chemical Theory and Computation|August 1, 2022
SILCS-RNA: Toward a Structure-Based Drug Design Approach for Targeting RNAs with Small MoleculesAbhishek A Kognole, Anthony Hazel, Alexander D MacKerell
Methods in Molecular Biology (Clifton, N.J.)|November 29, 2022
Computer-Aided Drug Design: An UpdateWenbo Yu, David J Weber, Alexander D MacKerell
Journal of Chemical Theory and Computation|April 26, 2018
CHARMM Drude Polarizable Force Field for Glycosidic Linkages Involving Pyranoses and FuranosesAsaminew H Aytenfisu, Mingjun Yang, Alexander D MacKerell
BMC Structural Biology|March 24, 2007
Tyr66 acts as a conformational switch in the closed-to-open transition of the SHP-2 N-SH2-domain phosphotyrosine-peptide binding cleftOlgun Guvench, Cheng-Kui Qu, Alexander D MacKerell
Mini Reviews in Medicinal Chemistry|June 23, 2007
A search for inhibitors of S100B, a member of the S100 family of calcium-binding proteinsJoseph Markowitz, Alexander D MacKerell, David J Weber
The Journal of Physical Chemistry. B|August 20, 2014
Perturbation of long-range water dynamics as the mechanism for the antifreeze activity of antifreeze glycoproteinSairam S Mallajosyula, Kenno Vanommeslaeghe, Alexander D MacKerell
The Journal of Physical Chemistry. B|February 26, 2014
Polarizable empirical force field for hexopyranose monosaccharides based on the classical Drude oscillatorDhilon S Patel, Xibing He, Alexander D MacKerell
Journal of Chemical Theory and Computation|November 13, 2012
Site-Specific Fragment Identification Guided by Single-Step Free Energy Perturbation CalculationsE Prabhu Raman, Kenno Vanommeslaeghe, Alexander D Mackerell
Pageof 41