Size and conformation of organic molecules
β Scribed by C.J. McNeal
- Publisher
- Elsevier Science
- Year
- 1982
- Weight
- 91 KB
- Volume
- 198
- Category
- Article
- ISSN
- 0167-5087
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Calculations hsve been performed by using the semi-empirical all-valenceeiectron NDDO method for the molecules ethylene. formaIdehyde, formyi fluoride, carbonyl fluoride, butadiene. acrolein , glyoxal. acrylo~ 1 fluoride, acrylic acid. @yo\aIic acid and oxalic acid. The conformational stability of t
## Abstract The use of the replica exchange (RE) molecular dynamics (MD) method for the efficient estimation of conformational populations of ligandβsized molecules in solution is investigated. We compare the computational efficiency of the traditional constant temperature MD technique with that of