All Publications

April 09, 2010
Publication: Computational alanine scanning with linear scaling semi-empirical quantum mechanical methods
March 10, 2010
Publication: Quantum Mechanical Pairwise Decomposition Analysis of Protein Kinase B Inhibitors: Validating a New Tool for Guiding Drug Design
October 02, 2009
Publication: AM1 Parameters for the Prediction of 1H and 13C NMR Chemical Shifts in Proteins
August 23, 2008
Publication: MNDO Parameters for the Prediction of 19F NMR Chemical Shifts in Biologically Relevant Compounds
September 15, 2007
Publication: A Critical Assessment of the Performance of Protein-Ligand Scoring Functions Based on NMR Chemical Shift Perturbations
May 30, 2007
Publication: Assessment of Semiempirical Quantum Mechanical Methods for the Evaluation of Protein Structures
March 16, 2007
Publication: The Search for Low Energy Conformational Families of Small Peptides: Searching for Active Conformations of Small Peptides in the Absence of a Known Receptor
January 18, 2007
Publication: Understanding the Substrate Selectivity and the Product Regioselectivity of Orf2-Catalyzed Aromatic Prenylations
September 10, 2006
Publication: Critical assessment of quantum mechanics based energy restraints in protein crystal structure refinement
June 16, 2006
Publication: Development of a Parametrized Force Field To Reproduce Semiempirical Geometries
May 01, 2006
Publication: Quantum mechanical description of the interactions between DNA and water
February 14, 2006
Publication: Semiempirical Comparative Binding Energy Analysis (SE-COMBINE) of a Series of Trypsin Inhibitors
December 15, 2005
Publication: Critical assessment of the performance of the semiempirical divide and conquer method for single point calculations and geometry optimizations of large chemical systems
December 10, 2005
Publication: Theoretical study of the electron density distributions of glycyl-L-threonine dihydrate
December 01, 2005
Publication: A Fast QM/MM (Quantum Mechanical/Molecular Mechanical) Approach to Calculate Nuclear Magnetic Resonance Chemical Shifts for Macromolecules
August 11, 2005
Publication: PM3-compatible zinc parameters optimized for metalloenzyme active sites
June 21, 2005
Publication: Large-Scale Validation of a Quantum Mechanics Based Scoring Function: Predicting the Binding Affinity and the Binding Mode of a Diverse Set of Protein-Ligand Complexes
April 15, 2005
Publication: Pairwise Decomposition of Residue Interaction Energies Using Semiempirical Quantum Mechanical Methods in Studies of Protein-Ligand Interaction
March 01, 2005
Publication: Refinement of protein crystal structures using energy restraints derived from linear-scaling quantum mechanics
December 10, 2004
Publication: Theoretical study of the electron density distributions of glycyl-L-threonine dihydrate
November 03, 2004
Publication: QMQSAR: Utilization of a Semiempirical Probe Potential in a Field-Based QSAR Method
September 15, 2004
Publication: Modeling the Protonation States of Catalytic Aspartates in β-Secretase
August 25, 2004
Publication: Pose Scoring by NMR
August 11, 2004
Publication: PM3-compatible zinc parameters optimized for metalloenzyme active sites
June 22, 2004
Publication: Fast semiempirical calculations for nuclear magnetic resonance chemical shifts: A divide-and-conquer approach
February 13, 2004
Publication: Sodium Parameters for AM1 and PM3 Optimized Using a Modified Genetic Algorithm
January 09, 2004
Publication: A Quantum Mechanics-Based Scoring Function: Study of Zinc Ion-Mediated Ligand Binding
December 17, 2000
Publication: Critical assessment of the performance of the semiempirical divide and conquer method for single point calculations and geometry optimizations of large chemical systems
November 14, 2000
Publication: Linear scaling molecular orbital calculations of biological systems using the semiempirical divide and conquer method
June 15, 1999
Publication: Fully Quantum Mechanical Description of Proteins in Solution. Combining Linear Scaling Quantum Mechanical Methodologies with the Poisson-Boltzmann Equation
July 15, 1997
Publication: Fast, accurate semiempirical molecular orbital calculations for macromolecules
May 01, 1996
Publication: Semiempirical molecular orbital calculations with linear system size scaling