𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Atypical Protonation States in the Active Site of HIV-1 Protease: A Computational Study.

✍ Scribed by Paul Czodrowski; Christoph A. Sotriffer; Gerhard Klebe


Publisher
John Wiley and Sons
Year
2007
Weight
11 KB
Volume
38
Category
Article
ISSN
0931-7597

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Complexity in Modeling and Understanding
✍ Ashutosh Tripathi; Micaela Fornabaio; Francesca Spyrakis; Andrea Mozzarelli; Pie πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 325 KB πŸ‘ 1 views

## Abstract The computational‐titration (CT) algorithm based on the β€˜natural’ Hydropathic INTeractions (HINT) force field is described. The HINT software model is an empirical, non‐Newtonian force field derived from experimentally measured partition coefficients for solvent transfer between octanol

Analysis of the structure of HIV-1 prote
✍ Maciej Geller; Maria Miller; Stanley M. Swanson; Jacob Maizel πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 130 KB πŸ‘ 2 views

Six models of the catalytic site of HIV-1 protease complexed with a reduced peptide inhibitor, MVT-101, were investigated. These studies focused on the details of protonation of the active site, its total net charge and hydrogen bonding pattern, which was consistent with both the observed coplanar c

A CASSCF-CASPT2 study of the excited-sta
✍ ForοΏ½s, Marta; Adamowicz, Ludwik πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 259 KB πŸ‘ 2 views

In this work we analyze how the choice of the active space in the Ε½ CASSCF the complete-active-space multiconfiguration self-consistent-field . Ε½ method and CASPT2 the second-order perturbation theory based on the . CASSCF reference wave function calculations affects the computed potential Ε½ . energ