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Deciphering Complex Mechanisms of Resistance and Loss of Potency through Coupled Molecular Dynamics and Machine Learning.Academic Article Why?
Understanding the effect of polylysine architecture on DNA binding using molecular dynamics simulations.Academic Article Why?
Deciphering Antifungal Drug Resistance in Pneumocystis jirovecii DHFR with Molecular Dynamics and Machine Learning.Academic Article Why?
Unfixed cryosections of striated muscle to study dynamic molecular events.Academic Article Why?
Structural properties of liquid N-methylacetamide via ab initio, path integral, and classical molecular dynamicsAcademic Article Why?
Structural stability of disulfide mutants of basic pancreatic trypsin inhibitor: a molecular dynamics study.Academic Article Why?
Thermal conductivity of armchair black phosphorus nanotubes: a molecular dynamics study.Academic Article Why?
X-Ray crystal structure and molecular dynamics simulations of silver hake parvalbumin (Isoform B).Academic Article Why?
Combined use of molecular dynamics simulations and NMR to explore peptide bond isomerization and multiple intramolecular hydrogen-bonding possibilities in a cyclic pentapeptide, cyclo(Gly-Pro-D-Phe-Gly-Val).Academic Article Why?
Conformational analysis of a highly potent dicyclic gonadotropin-releasing hormone antagonist by nuclear magnetic resonance and molecular dynamics.Academic Article Why?
Cooperative fluctuations of unliganded and substrate-bound HIV-1 protease: a structure-based analysis on a variety of conformations from crystallography and molecular dynamics simulations.Academic Article Why?
Differential Flap Dynamics in Wild-type and a Drug Resistant Variant of HIV-1 Protease Revealed by Molecular Dynamics and NMR Relaxation.Academic Article Why?
Exploring the role of the solvent in the denaturation of a protein: a molecular dynamics study of the DNA binding domain of the 434 repressor.Academic Article Why?
Investigations of peptide hydration using NMR and molecular dynamics simulations: A study of effects of water on the conformation and dynamics of antamanide.Academic Article Why?
Structure and hydrogen bonding in neat N-methylacetamide: Classical molecular dynamics and Raman spectroscopy studies of a liquid of peptidic fragmentsAcademic Article Why?
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