المؤلفون: Cong Liu (66219), Emiliano Brini (1512898), Ken A. Dill (154060)

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Molecular Biology, Pharmacology, Biotechnology, Cancer, Computational Biology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, accurate physical potentials, bracket finds best, compete different ligands, bracket <, well separated, molecular dynamics, method called, computationally expensive, binding affinities, binders rapidly, affinity ligands, active compounds

العلاقة: https://figshare.com/articles/journal_contribution/Accelerating_Molecular_Dynamics_Enrichments_of_High-Affinity_Ligands_for_Proteins/17143270Test

الإتاحة: https://doi.org/10.1021/acs.jctc.1c00855.s001Test

المؤلفون: M. Scott Shell, Ryan Ritterson, Ken A. Dill

المصدر: Journal of Physical Chemistry B. May2008, Vol. 112 Issue 22, p6878-6886. 9p.

مصطلحات موضوعية: *MOLECULAR dynamics, *PEPTIDES, *RIBONUCLEASES, *PROTEIN conformation

المؤلفون: David L. Mobley¹, Christopher I. Bayly¹, Matthew D. Cooper¹, Ken A. Dill¹

المصدر: Journal of Physical Chemistry B. Apr2009, Vol. 113 Issue 14, p4533-4537. 5p.

مصطلحات موضوعية: *HYDRATION, *GIBBS' free energy, *MOLECULAR dynamics, *SIMULATION methods & models, *SOLVATION, *ATOMIC models, *FORCE & energy