Enhancing Protein-Ligand Binding Affinity Predictions using Neural Network Potentials.

Autor: Zariquiey FS, Galvelis R, Gallicchio E, Chodera JD, Markland TE, de Fabritiis G

Publikováno v: ArXiv [ArXiv] 2024 Feb 14. Date of Electronic Publication: 2024 Feb 14.

Development of Charge-Augmented Three-Point Water Model (CAIPi3P) for Accurate Simulations of Intrinsically Disordered Proteins.

Autor: de Souza JV; Chemistry-School of Natural and Environmental Sciences, Newcastle University, Newcastle-upon-Tyne NE1 7RU, UK., Zariquiey FS; Chemistry-School of Natural and Environmental Sciences, Newcastle University, Newcastle-upon-Tyne NE1 7RU, UK., Bronowska AK; Chemistry-School of Natural and Environmental Sciences, Newcastle University, Newcastle-upon-Tyne NE1 7RU, UK.; Newcastle University Centre for Cancer, Newcastle University, Newcastle NE1 7RU, UK.

Publikováno v: International journal of molecular sciences [Int J Mol Sci] 2020 Aug 26; Vol. 21 (17). Date of Electronic Publication: 2020 Aug 26.