Results 111 to 120 of about 45,819 (133)

Molecular dynamics analysis of a docking-derived baicalein-PPARγ ligand-binding-domain model suggests a pocket-associated AF-2-anchor-silent ensemble. [PDF]

Front Mol Biosci
Kou X, Wu P, Liu Z, Yan J, Li L.
europepmc   +1 more source

Salivary Excretion Of Torque Teno Virus And Sars-Cov-2 In Children Who Underwent Kidney Transplantation. [PDF]

Rev Bras Enferm
Arruda ÍO, Morais RB, Zerbinati RM, Hiraki KRN, Andrade MC, Barbosa DA, Braz-Silva PH, Taminato M.   +7 more
europepmc   +1 more source

Toward Accurate RNA Folding Thermodynamics: Evaluation of Enhanced Sampling Methods for Force Field Benchmarking. [PDF]

J Chem Theory Comput
Kührová P, Mlýnský V, Frébort I, Frébortová J, Otyepka M, Šponer J, Banáš P.   +6 more
europepmc   +1 more source

Molecular and energetic basis of histidine switch dynamics in respiratory complex I. [PDF]

Protein Sci
Endres E, Torabi M, Jousmäki M, Huynh KV, Pecorilla C, Zdorevskyi O, Zickermann V, Sharma V.   +7 more
europepmc   +1 more source

Computational Studies of the Dynamics of the Human Iron Exporter Ferroportin and Insight into the Role of Crucial Residues Involved in Pathogenic Mutations. [PDF]

Biomolecules
Vulterini S, Bonaccorsi di Patti MC, Musci G, Polticelli F.   +3 more
europepmc   +1 more source

Comparative Analysis of Relative Ligand Binding Free Energy Simulation Methods: Amber-TI, GROMACS-NETI, OpenMM-FEP, and BLaDE-MSLD. [PDF]

J Chem Theory Comput
Lee H, Kim I, Kim S, Bae M, Jeong B, Kim S, Jo S, Lee J, Im W.   +8 more
europepmc   +1 more source

From extracellular entry to intracellular release: A water-assisted transport cycle for creatine in SLC6A8. [PDF]

Protein Sci
Poudel P, Panday SK, Alexov E.
europepmc   +1 more source