Quantum chemical modeling of some biological mechanisms involving proton transfer
- 1 January 1989
- journal article
- research article
- Published by Walter de Gruyter GmbH in Pure and Applied Chemistry
- Vol. 61 (12) , 2175-2183
- https://doi.org/10.1351/pac198961122175
Abstract
Quantum mechanical treatments of biochemical processes require a reduction of the real system to models of manageable dimensions and the choice of efficient computational techniques. The importance of proper basis set selection and inclusion of medium effects are illustrated by ab-initio calculations on the methylamine-formic acid system. Results of model calculations on possible proton transfers in rhodopsin and aspartic proteinases are presented.This publication has 2 references indexed in Scilit:
- Bacteriorhodopsin mutants containing single tyrosine to phenylalanine substitutions are all active in proton translocation.Proceedings of the National Academy of Sciences, 1987
- Charge state of His-57-Asp-102 couple in a transition state analogue-trypsin complex: a molecular orbital study.Proceedings of the National Academy of Sciences, 1984