๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Application of the quantum mechanics and free energy perturbation methods to study molecular processes

โœ Scribed by Piotr Cieplak; U. Chandra Singh; Peter A. Kollman


Publisher
John Wiley and Sons
Year
1987
Tongue
English
Weight
497 KB
Volume
32
Category
Article
ISSN
0020-7608

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## Abstract This study describes the framework of the quantum mechanical (QM)/Monte Carlo (MC)/freeโ€energy perturbation (FEP) method, a FEP method based on MC simulations using quantum chemical calculations. Because a series of structures generated by interpolating internal coordinates between tran

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The aqueous solvation free energies of ionized molecules were computed using a coupled quantum mechanical and molecular mechanical ลฝ . QMrMM model based on the AM1, MNDO, and PM3 semiempirical molecular orbital methods for the solute molecule and the TIP3P molecular mechanics model for liquid water.

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