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Journal of Chemical Information and Modeling|November 7, 2024
Transformer-Decoder GPT Models for Generating Virtual Screening Libraries of HMG-Coenzyme A Reductase Inhibitors: Effects of Temperature, Prompt Length, and Transfer-Learning StrategiesMauricio CafieroThe Journal of Physical Chemistry. A|September 25, 2024
Role of Exact Exchange and Empirical Dispersion in Density Functional Theory-Based Three-Body Noncovalent InteractionsMauricio CafieroPhysical Chemistry Chemical Physics : PCCP|June 25, 2025
Variable-temperature token sampling in decoder-GPT molecule-generation can produce more robust and potent virtual screening librariesMauricio CafieroThe Journal of Physical Chemistry. B|May 14, 2025
Benchmark CCSD(T) and Density Functional Theory Calculations of Biologically Relevant Catecholic SystemsJoshua Harle, Mauricio CafieroPhysical Review Letters|August 23, 2002
Non-Born-Oppenheimer isotope effects on the polarizabilities of H2Mauricio Cafiero, Ludwik AdamowiczPhysical Review Letters|January 22, 2002
Nonadiabatic Calculations of the Dipole Moments of LiH and LiDMauricio Cafiero, Ludwik AdamowiczThe Journal of Chemical Physics|May 28, 2005
Non-Born-Oppenheimer molecular structure and one-particle densities for H2D+Mauricio Cafiero, Ludwik AdamowiczThe Journal of Physical Chemistry. B|February 29, 2024
Pairwise Additivity and Three-Body Contributions for Density Functional Theory-Based Protein-Ligand Interaction EnergiesCharlotte Armida Elisabeth Schulze, Mauricio CafieroACS Omega|October 23, 2023
Investigating Paracetamol's Role as a Potential Treatment for Parkinson's Disease: Ab Initio Analysis of Dopamine, l-DOPA, Paracetamol, and NAPQI Interactions with Enzymes Involved in Dopamine MetabolismJoshua Harle, Catherine Slater, Mauricio CafieroThe Journal of Physical Chemistry. B|July 31, 2007
Interaction energies between tetrahydrobiopterin analogues and aromatic residues in tyrosine hydroxylase and phenylalanine hydroxylaseMeghan E Hofto, Jessica N Cross, Mauricio CafieroPageof 2