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The Journal of Physical Chemistry Letters
|
January 22, 2025
Computationally Efficient Polarizable MD Simulations: A Simple Water Model for the Classical Drude Oscillator Polarizable Force Field
Xiaojing Teng, Wenbo Yu, Alexander D MacKerell
Journal of Chemical Theory and Computation
|
June 18, 2015
Enhanced conformational sampling using replica exchange with concurrent solute scaling and hamiltonian biasing realized in one dimension
Mingjun Yang, Jing Huang, Alexander D MacKerell
Journal of Chemical Theory and Computation
|
May 29, 2020
p<i>K</i><sub>a</sub> Calculations with the Polarizable Drude Force Field and Poisson-Boltzmann Solvation Model
Alexey Aleksandrov, Benoît Roux, Alexander D MacKerell
The Journal of Physical Chemistry. B
|
April 21, 2017
Conformational Preference of Serogroup B Salmonella O Polysaccharide in Presence and Absence of the Monoclonal Antibody Se155-4
Mingjun Yang, Raphael Simon, Alexander D MacKerell
Current Pharmaceutical Design
|
August 17, 2013
Molecular mechanics
Kenno Vanommeslaeghe, Olgun Guvench, Alexander D MacKerell
Journal of Computational Chemistry
|
December 31, 2019
FFParam: Standalone package for CHARMM additive and Drude polarizable force field parametrization of small molecules
Anmol Kumar, Ozge Yoluk, Alexander D MacKerell
Journal of Chemical Theory and Computation
|
December 2, 2015
CHARMM Additive All-Atom Force Field for Acyclic Carbohydrates and Inositol
Ganesh Kamath, Olgun Guvench, Alexander D MacKerell
Journal of Chemical Theory and Computation
|
December 2, 2015
CHARMM Additive All-Atom Force Field for Acyclic Carbohydrates and Inositol
Ganesh Kamath, Olgun Guvench, Alexander D MacKerell
Journal of Chemical Theory and Computation
|
February 18, 2010
CHARMM Additive All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates and Inositol
Elizabeth Hatcher, Olgun Guvench, Alexander D Mackerell
Journal of the American Chemical Society
|
February 10, 2009
Many-body polarization effects and the membrane dipole potential
Edward Harder, Alexander D Mackerell, Benoît Roux
Page
of 41
Search research articles
Search
Showing results (61-70 of 402) with videos related to
Sort By:
Page
of 41
The Journal of Physical Chemistry Letters
|
January 22, 2025
Computationally Efficient Polarizable MD Simulations: A Simple Water Model for the Classical Drude Oscillator Polarizable Force Field
Xiaojing Teng, Wenbo Yu, Alexander D MacKerell
Journal of Chemical Theory and Computation
|
June 18, 2015
Enhanced conformational sampling using replica exchange with concurrent solute scaling and hamiltonian biasing realized in one dimension
Mingjun Yang, Jing Huang, Alexander D MacKerell
Journal of Chemical Theory and Computation
|
May 29, 2020
p<i>K</i><sub>a</sub> Calculations with the Polarizable Drude Force Field and Poisson-Boltzmann Solvation Model
Alexey Aleksandrov, Benoît Roux, Alexander D MacKerell
The Journal of Physical Chemistry. B
|
April 21, 2017
Conformational Preference of Serogroup B Salmonella O Polysaccharide in Presence and Absence of the Monoclonal Antibody Se155-4
Mingjun Yang, Raphael Simon, Alexander D MacKerell
Current Pharmaceutical Design
|
August 17, 2013
Molecular mechanics
Kenno Vanommeslaeghe, Olgun Guvench, Alexander D MacKerell
Journal of Computational Chemistry
|
December 31, 2019
FFParam: Standalone package for CHARMM additive and Drude polarizable force field parametrization of small molecules
Anmol Kumar, Ozge Yoluk, Alexander D MacKerell
Journal of Chemical Theory and Computation
|
December 2, 2015
CHARMM Additive All-Atom Force Field for Acyclic Carbohydrates and Inositol
Ganesh Kamath, Olgun Guvench, Alexander D MacKerell
Journal of Chemical Theory and Computation
|
December 2, 2015
CHARMM Additive All-Atom Force Field for Acyclic Carbohydrates and Inositol
Ganesh Kamath, Olgun Guvench, Alexander D MacKerell
Journal of Chemical Theory and Computation
|
February 18, 2010
CHARMM Additive All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates and Inositol
Elizabeth Hatcher, Olgun Guvench, Alexander D Mackerell
Journal of the American Chemical Society
|
February 10, 2009
Many-body polarization effects and the membrane dipole potential
Edward Harder, Alexander D Mackerell, Benoît Roux
Page
of 41