Computational chemistry in drug lead discovery and design
CN Cavasotto, MG Aucar… - International Journal of …, 2019 - Wiley Online Library
The main contributions of our group during the last 15 years developing and using
biomolecular simulation tools in drug lead discovery and design, in close collaboration with …
biomolecular simulation tools in drug lead discovery and design, in close collaboration with …
The canonical equilibrium of constrained molecular models
P Echenique, CN Cavasotto… - The European Physical …, 2011 - Springer
In order to increase the efficiency of the computer simulation of biological molecules, it is
very common to impose holonomic constraints on the fastest degrees of freedom; normally …
very common to impose holonomic constraints on the fastest degrees of freedom; normally …
Correction: An Exact Expression to Calculate the Derivatives of Position-Dependent Observables in Molecular Simulations with Flexible Constraints
P Echenique, CN Cavasotto, M De Marco… - Plos one, 2017 - journals.plos.org
Correction: An Exact Expression to Calculate the Derivatives of Position-Dependent
Observables in Molecular Simulations with Fle Page 1 CORRECTION Correction: An Exact …
Observables in Molecular Simulations with Fle Page 1 CORRECTION Correction: An Exact …
Improving simulation of biological molecules: refining mathematical, physical and computational tools
P García-Risueño - 2011 - digital.csic.es
[EN]: The goal of the research summarized in this Ph. D. dissertation is the improvement of
the computational methods for simulation of molecules, specially biological molecules such …
the computational methods for simulation of molecules, specially biological molecules such …