Molecular mechanics approaches for rational drug design: forcefields and solvation models
| Autor: | Donatus B. Eni, Luc C Owono Owono, Boris D. Bekono, Alfred Ndeme Sona, Eugene Megnassan, Fidele Ntie-Kang |
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| Rok vydání: | 2021 |
| Předmět: |
0303 health sciences
Materials science Solvation General Physics and Astronomy Drug design General Chemistry 010402 general chemistry 01 natural sciences Molecular mechanics 0104 chemical sciences 03 medical and health sciences General Materials Science Statistical physics 030304 developmental biology |
| Zdroj: | Physical Sciences Reviews. 8:457-477 |
| ISSN: | 2365-659X 2365-6581 |
| DOI: | 10.1515/psr-2019-0128 |
| Popis: | The use of molecular mechanics (MM) in understanding the energy and target of a drug, its structures, and properties has increased recently. This is achieved by the formulation of a simple MM energy equation, which represents the sum of the different energy interactions, often referred to as “forcefields” (FFs). The concept of FFs is now widely used as one of the fundamental tools for the in silico prediction of drug-target interactions. To generate more accurate predictions in the in silico drug discovery projects, the solvent effects are often taken into account. This review seeks to present an introductory guide for the reader on the fundamentals of MM with special emphasis on the role of FFs and the solvation models. |
| Databáze: | OpenAIRE |
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