From post

Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method.

, , , , , и . J. Comput. Chem., 44 (14): 1334-1346 (2023)

Please choose a person to relate this publication to

To differ between persons with the same name, the academic degree and the title of an important publication will be displayed.

 

Другие публикации лиц с тем же именем

Incorporating structural similarity into a scoring function to enhance the prediction of binding affinities., , , , , , и . J. Cheminformatics, 13 (1): 11 (2021)Top Leads for Swine Influenza A/H1N1 Virus Revealed by Steered Molecular Dynamics Approach., , и . Journal of Chemical Information and Modeling, 50 (12): 2236-2247 (2010)Stable Cavitation Interferes with Aβ16-22 Oligomerization., , и . J. Chem. Inf. Model., 62 (16): 3885-3895 (2022)Unpolarized laser method for infrared spectrum calculation of amide I C=O bonds in proteins using molecular dynamics simulation., , , , , , и . Comput. Biol. Medicine, (июня 2023)Phosphorylation at Ser289 Enhances the Oligomerization of Tau Repeat R2., , , , , , , , , и . J. Chem. Inf. Model., 63 (4): 1351-1361 (февраля 2023)Machine learning on ligand-residue interaction profiles to significantly improve binding affinity prediction., , , , , и . Briefings Bioinform., (2021)In silico binding profile characterization of SARS-CoV-2 spike protein and its mutants bound to human ACE2 receptor., , , , , и . Briefings Bioinform., (2021)Calculate protein-ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3., , , , и . J. Comput. Aided Mol. Des., 33 (1): 105-117 (2019)Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method., , , , , и . J. Comput. Chem., 44 (14): 1334-1346 (2023)Development and test of highly accurate endpoint free energy methods. 2: Prediction of logarithm of n-octanol-water partition coefficient (logP) for druglike molecules using MM-PBSA method., , , , и . J. Comput. Chem., 44 (13): 1300-1311 (2023)