PhD - Physical Chemistry
Duke University - 2004
G. Andrés Cisneros
Professor and Department Head - Physics
Professor - Chemistry and Biochemistry
Professional Preparation
BSc - Chemistry
UNAM - 1999
UNAM - 1999
Research Areas
Methods/Software Development
We develop methods and software for the computational simulation of biophysical, biochemical and condensed-phase systems.QM/MM methods and simulations
QM/MM calculations allow the study of large systems to investigate complicated processes such as chemical reactions by simulating the reacting part of the system at the QM level while allowing the simulation of the rest of the system by a much faster classical method.Advanced force field development
Conventional force fields (FFs) are parametric functions that calculate the energies and forces of the systems of interest. These functions use terms that reproduce bonded (bond length, angle, etc.) and non bonded (electrostatics, Van der Waals) properties using parameters obtained from experimental and theoretical determinations. We are developing new polarizable force fields like the Gaussian Electrostatic Model, and AMOEBA for ionic liquids using high accuracy quantum mechanical methods to parametrize these potentials.Computational investigation of DNA and RNA transaction enzymes
DNA and RNA transaction enzymes are crucial for various cell processes. Errors in either of these processes can result in mutations, some of which can lead to disease or even death. The understanding of the mechanisms carried out by these proteins at the atomic level may provide insights into these processes.Biomarker Determination
Our work on DNA and RNA transaction enzymes has resulted in our interest in bioinformatics. We have developed a new method called Hypothesis Driven-SNP-Search (HyDn-SNP-S), which allows the determination of disease related SNPs for any disease, followed by the use of computational simulations to determine the impact of the mutations arising from the disease-associated SNPs.Publications
Relative cooperativity in neutral and charged molecular clusters using QM/MM calculations 2024 - Journal Article
Seamless integration of GEM, a density based-force field, for QM/MM simulations via LICHEM, Psi4 and Tinker-HP 2024 - Other
Effects of the Y432S Cancer-Associated Variant on the Reaction Mechanism of Human DNA Polymerase κ 2024 - Other
Investigation of the stability of D5SIC-DNAM-incorporated DNA duplex in Taq polymerase binary system: a systematic classical MD approach 2024 - Journal Article
Investigation of dynamical flexibility of D5SIC-DNAM inside DNA duplex in aqueous solution: a systematic classical MD approach 2024 - Journal Article
Rapid, high-capacity adsorption of iodine from aqueous environments with amide functionalized covalent organic frameworks 2024 - Journal Article
Population-based analysis of POT1 variants in a cutaneous melanoma case-control cohort 2023 - Journal Article
Awards
Outstanding Hispanic Student Mentor - SACNAS [2020]
Early Career Award, - Office for Research and Innovation, University of North Texas. [2019]
Faculty Award for Research - College of Science, University of North Texas. [2018]
Distinguished Visiting Professor - The Mexican Academy of Sciences [2018]
Research Exemplar - The P.I. Program at Washington University School of Medicine [2017]
National Strategic Computing Initiative, invited participant - The White House [2016]
Excellence in Teaching Award, - College of Liberal Arts and Sciences, Wayne State University. [2015]
Dell–Intel Young Investigator Award - Quantum Theory Project, University of Florida [2014]
OpenEye Outstanding Junior Faculty Award - ACS Computers in Chemistry Division [2014]