𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Efficient and Flexible Algorithm for Free Energy Calculations Using the λ-Dynamics Approach

✍ Scribed by Guo, Z.; Brooks, C. L.; Kong, X.

Book ID
126962584
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
73 KB
Volume
102
Category
Article
ISSN
0022-3654

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Improved precision and efficiency of fre
Improved precision and efficiency of free energy calculations for small systems using λ-scaled atomic masses and separating conformational and transformational sampling
✍ Peter Carlsson; Lennart Nilsson 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 89 KB

## Abstract We present results showing the importance of appropriate treatment of atomic masses in molecular dynamics (MD)‐based single topology free‐energy perturbations (FEPs) on small molecule systems. The reversibility of gas phase simulations is significantly improved by scaling the atomic mas

Calculation of hydration free energy for
Calculation of hydration free energy for a solute with many atomic sites using the RISM theory: A robust and efficient algorithm
✍ Kinoshita, Masahiro; Okamoto, Yuko; Hirata, Fumio 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 205 KB 👁 2 views

We have developed an algorithm for solving the reference Ž . interaction site model RISM equations for water near a solute molecule with Ž . many atomic sites interaction sites . It is a hybrid of the Newton᎐Raphson and Picard methods and is judiciously constructed. Various considerations are given