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UnknownImproving Small-Molecule Force Field Parameters in Ligand Binding Studies.
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S-EPMC8711133 | biostudies-literature
UnknownPerspectives on Ligand/Protein Binding Kinetics Simulations: Force Fields, Machine Learning, Sampling, and User-Friendliness.
Not available
S-EPMC10536999 | biostudies-literature
UnknownEnergetics and structural characterization of the large-scale functional motion of adenylate kinase.
Not available
S-EPMC4325324 | biostudies-literature
UnknownConformational Changes in the Epidermal Growth Factor Receptor: Role of the Transmembrane Domain Investigated by Coarse-Grained MetaDynamics Free Energy Calculations.
Not available
S-EPMC5010359 | biostudies-literature
UnknownDrug Repurposing on G Protein-Coupled Receptors Using a Computational Profiling Approach.
Not available
S-EPMC8138314 | biostudies-literature
UnknownTransferring chemical and energetic knowledge between molecular systems with machine learning.
Not available
S-EPMC9839695 | biostudies-literature
UnknownKinetics of protein-ligand unbinding: Predicting pathways, rates, and rate-limiting steps.
Not available
S-EPMC4321287 | biostudies-literature
UnknownMinute-timescale free-energy calculations reveal a pseudo-active state in the adenosine A<sub>2A</sub> receptor activation mechanism.
Not available
S-EPMC11965979 | biostudies-literature
UnknownConformational plasticity and allosteric communication networks explain Shelterin protein TPP1 binding to human telomerase.
Not available
S-EPMC10630336 | biostudies-literature
UnknownDDT - Drug Discovery Tool: a fast and intuitive graphics user interface for docking and molecular dynamics analysis.
Not available
S-EPMC9887484 | biostudies-literature
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