Van A. Ngo

Ligand structure and mechanical properties of single-nanoparticle-thick membranes

Glycoproteomics

Predicting the Structures of Glycans, Glycoproteins, and Their Complexes

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications

Ion-dependent protein–surface interactions from intrinsic solvent response

Force Field Optimization Guided by Small Molecule Crystal Lattice Data Enables Consistent Sub-Angstrom Protein–Ligand Docking

WIEN2k: An APW+lo program for calculating the properties of solids

Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)

New tricks for old dogs: improving the accuracy of biomolecular force fields by pair-specific corrections to non-bonded interactions

A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn

An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

Self-Assembly of Colloidal Nanocrystals: From Intricate Structures to Functional Materials

Representation of Ion–Protein Interactions Using the Drude Polarizable Force-Field

Quantum Effects in Cation Interactions with First and Second Coordination Shell Ligands in Metalloproteins

Supercrystals of DNA-Functionalized Gold Nanoparticles: A Million-Atom Molecular Dynamics Simulation Study