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Advances in Experimental Medicine and Biology|February 6, 2026
Computational Ligand-Binding Site PredictionErik B Nordquist, Frank T Horrigan, Alexander D MacKerellThe Journal of Physical Chemistry. B|July 10, 2010
Atomistic simulation study of linear alkylbenzene sulfonates at the water/air interfaceXibing He, Olgun Guvench, Alexander D Mackerell, et al.Journal of Chemical Information and Modeling|October 17, 2023
Non-β Lactam Inhibitors of the Serine β-Lactamase blaCTX-M15 in Drug-Resistant Salmonella typhiFaisal Ahmad, Nousheen Parvaiz, Alexander D MacKerell, et al.Journal of Chemical Theory and Computation|April 1, 2022
Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force FieldPayal Chatterjee, Mert Y Sengul, Anmol Kumar, et al.Current Computer-Aided Drug Design|September 3, 2010
Recent advances in ligand-based drug design: relevance and utility of the conformationally sampled pharmacophore approachChayan Acharya, Andrew Coop, James E Polli, et al.Journal of Computational Chemistry|December 23, 2006
CHARMM force field parameters for simulation of reactive intermediates in native and thio-substituted ribozymesEvelyn Mayaan, Adam Moser, Alexander D MacKerell, et al.Journal of Chemical Theory and Computation|June 12, 2012
CHARMM Additive All-Atom Force Field for Phosphate and Sulfate Linked to CarbohydratesSairam S Mallajosyula, Olgun Guvench, Elizabeth Hatcher, et al.Journal of Computational Chemistry|May 9, 2018
Combining the polarizable Drude force field with a continuum electrostatic Poisson-Boltzmann implicit solvation modelAlexey Aleksandrov, Fang-Yu Lin, Benoît Roux, et al.Journal of Chemical Theory and Computation|September 6, 2018
Determination of Ionic Hydration Free Energies with Grand Canonical Monte Carlo/Molecular Dynamics Simulations in Explicit WaterDelin Sun, Sirish Kaushik Lakkaraju, Sunhwan Jo, et al.Biophysical Journal|September 27, 2012
Inclusion of many-body effects in the additive CHARMM protein CMAP potential results in enhanced cooperativity of α-helix and β-hairpin formationRobert B Best, Jeetain Mittal, Michael Feig, et al.Pageof 49