Lugar de publicación
- A theoretical approach for the acylation/deacylation mechanisms of avibactam in the reversible inhibition of KPC-2. 35(9):943-952. 2021
- SAMPL6 Octanol-water partition coefficients from alchemical free energy calculations with MBIS atomic charges. 34(4):327-334. 2020
- A consistent S-Adenosylmethionine force field improved by dynamic Hirshfeld-I atomic charges for biomolecular simulation. 29:951-961. 2015
- Computer-assisted study on the reaction between pyruvate and ylide in the pathway leading to alctyl-ThDP. 26:977-982. 2012
- Predicting Infinite Dilution Activity Coefficients of Organic Compounds in Water by Quantum-Connectivity Descriptors. 20:539-548. 2006
- Genetic neural network modeling of the selective inhibition of the intermediate-conductance Ca2+-activated K+ channel by some triarylmethanes using topological charge indexes descriptors. 19(11):771-789. 2005