𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Absolute free energy calculations by thermodynamic integration in four spatial dimensions

✍ Scribed by Rodinger, Tomas; Howell, P. Lynne; Pomès, Régis

Book ID
127099722
Publisher
American Institute of Physics
Year
2005
Tongue
English
Weight
342 KB
Volume
123
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Free energy difference calculations by t
Free energy difference calculations by thermodynamic integration: Difficulties in obtaining a precise value
✍ Michael J. Mitchell; J. Andrew McCammon 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 497 KB

Free energy difference calculations have been performed by the "slow growth" method of thermodynamic integration of the AMBER 3.0 molecular dynamics program for the mutation of a conformationally restricted threonine dipeptide, N-acetyl threonyl-N-methylamide, to the corresponding alanyl dipeptide.

Ensemble variance in free energy calcula
Ensemble variance in free energy calculations by thermodynamic integration: Theory, optimal “Alchemical” path, and practical solutions
✍ Arnaud Blondel 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 130 KB

## Abstract Thermodynamic integration is a widely used method to calculate and analyze the effect of a chemical modification on the free energy of a chemical or biochemical process, for example, the impact of an amino acid substitution on protein association. Numerical fluctuations can introduce la