User profiles for G. Andrés Cisneros
 | G Andrés CisnerosUniversity of Texas at Dallas Verified email at utdallas.edu Cited by 10150 |
Anisotropic, polarizable molecular mechanics studies of inter-and intramolecular interactions and ligand− macromolecule complexes. A bottom-up strategy
We present an overview of the SIBFA polarizable molecular mechanics procedure, which is
formulated and calibrated on the basis of quantum chemistry (QC). It embodies nonclassical …
formulated and calibrated on the basis of quantum chemistry (QC). It embodies nonclassical …
Classical electrostatics for biomolecular simulations
Classical atomistic simulations, also known as molecular mechanics simulations, use
simple potential-energy functions to model molecular systems at the atomic level. In this …
simple potential-energy functions to model molecular systems at the atomic level. In this …
AmberTools
AmberTools is a free and open-source collection of programs used to set up, run, and
analyze molecular simulations. The newer features contained within AmberTools23 are …
analyze molecular simulations. The newer features contained within AmberTools23 are …
Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure
Molecular dynamics simulations were performed using a modified amoeba force field to
determine hydration and dynamical properties of the divalent cations Ca 2+ and Mg 2+. The …
determine hydration and dynamical properties of the divalent cations Ca 2+ and Mg 2+. The …
Towards a force field based on density fitting
Despite significant progress, the field of molecular modeling with its innumerable potential
applications, including protein structure prediction and drug design, remains limited by the …
applications, including protein structure prediction and drug design, remains limited by the …
[HTML][HTML] Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force …
We present Tinker-HP, a massively MPI parallel package dedicated to classical molecular
dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) …
dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) …
LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields
…, JP Piquemal, G Andrés Cisneros - Journal of …, 2016 - Wiley Online Library
We introduce an initial implementation of the LICHEM software package. LICHEM can
interface with Gaussian, PSI4, NWChem, TINKER, and TINKER–HP to enable QM/MM …
interface with Gaussian, PSI4, NWChem, TINKER, and TINKER–HP to enable QM/MM …
The impact of inflammation-induced tumor plasticity during myeloid transformation
Progression from a preleukemic state to transformation, in the presence of TET2 mutations,
is coupled with the emergence of inflammation and a novel population of inflammatory …
is coupled with the emergence of inflammation and a novel population of inflammatory …
Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods
The simulation of biological systems by means of current empirical force fields presents
shortcomings due to their lack of accuracy, especially in the description of the nonbonded terms. …
shortcomings due to their lack of accuracy, especially in the description of the nonbonded terms. …
Gaussian multipole model (GMM)
DM Elking, GA Cisneros, JP Piquemal… - Journal of chemical …, 2010 - ACS Publications
An electrostatic model based on charge density is proposed as a model for future force fields.
The model is composed of a nucleus and a single Slater-type contracted Gaussian …
The model is composed of a nucleus and a single Slater-type contracted Gaussian …