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Publications by Alexander D. MacKerell
Improved Lennard-Jones Parameters for Accurate Molecular Dynamics Simulations
Biophysical Journal
Biophysics
Impact of Branching on the Conformational Heterogeneity of the Lipopolysaccharide From Klebsiella Pneumonia: Implications for Vaccine Design
Biophysical Journal
Biophysics
Polarizable General Force Field for Drug-Like Molecules: Drude General Force Field (DGenFF)
Biophysical Journal
Biophysics
The Role of Mg+2 Ion Interactions in Folding of the Twister Ribozyme and PreQ1 Riboswitch Revealed Through Umbrella Sampling Combined With Oscillating Chemical Potential Grand Canonical Monte Carlo/Molecular Dynamics Simulations
Biophysical Journal
Biophysics
Optimization of the Site-Identification by Ligand Competitive Saturation (SILCS) as an Accurate and Reliable Technique in Lead Optimization
Biophysical Journal
Biophysics
Elucidating Complimentary Base Specificity of Thymine DNA Glycosylase via Potential of Mean Force Molecular Dynamics Simulations
Biophysical Journal
Biophysics
Optimized Parameters for the Drude Polarizable Force Field for Small Organic Molecules
Biophysical Journal
Biophysics
Use of Cyano Probes in QM/MM Simulations to Study the Effect of Ion Concentration and Temperature of the Environment on a Uracil Nucleotide and DNA
Biophysical Journal
Biophysics
Optimization of a BCL6 Inhibitor Using the Site-Identification by Ligand Competitive Saturation (SILCS)
Biophysical Journal
Biophysics
Polarizable Force Field for Peptides and Proteins Based on the Classical Drude Oscillator
Journal of Chemical Theory and Computation
Theoretical Chemistry
Computer Science Applications
Physical
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