Natural population analysis
A method of ‘‘natural population analysis’’ has been developed to calculate atomic charges and orbital populations of molecular wave functions in general atomic orbital basis se...
Publications
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825 publications
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
A new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented. It allows Hartree−Fock (HF), density functional (DF) and pos...
NIA‐AA Research Framework: Toward a biological definition of Alzheimer's disease
Abstract In 2011, the National Institute on Aging and Alzheimer's Association created separate diagnostic recommendations for the preclinical, mild cognitive impairment, and dem...
The Amber biomolecular simulation programs
Abstract We describe the development, current features, and some directions for future development of the Amber package of computer programs. This package evolved from a program...
COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
Starting from the screening in conductors, an algorithm for the accurate calculation of dielectric screening effects in solvents is presented, which leads to rather simple expli...
The Fluid Mosaic Model of the Structure of Cell Membranes
A fluid mosaic model is presented for the gross organization and structure of the proteins and lipids of biological membranes. The model is consistent with the restrictions impo...
<scp>UCSF ChimeraX</scp>: Structure visualization for researchers, educators, and developers
Abstract UCSF ChimeraX is the next‐generation interactive visualization program from the Resource for Biocomputing, Visualization, and Informatics (RBVI), following UCSF Chimera...
Accurate structure prediction of biomolecular interactions with AlphaFold 3
Abstract The introduction of AlphaFold 2 1 has spurred a revolution in modelling the structure of proteins and their interactions, enabling a huge range of applications in prote...
The Theory of Matrices
Volume 2: XI. Complex symmetric, skew-symmetric, and orthogonal matrices: 1. Some formulas for complex orthogonal and unitary matrices 2. Polar decomposition of a complex matrix...
Double-slit photoelectron interference in strong-field ionization of the neon dimer
Wave-particle duality is an inherent peculiarity of the quantum world. The double-slit experiment has been frequently used for understanding different aspects of this fundamenta...