Large language models for reticular chemistry

Machine Learned Potential for High-Throughput Phonon Calculations of Metal-Organic Frameworks

AMOEBA Polarizable Molecular Dynamics Simulations of Guanine Quadruplexes: from the c-Kit Proto-oncogene to HIV-1

Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach

Incorporating Neural Networks into the AMOEBA Polarizable Force Field

High-resolution Molecular Dynamics Simulations of the Pyruvate Kinase Muscle Isoform 1 and 2 (PKM1/2)

Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects

Routine molecular dynamics simulations including nuclear quantum effects: from force fields to machine learning potentials

Accurate Deep Learning-Aided Density-Free Strategy for Many-Body Dispersion-Corrected Density Functional Theory

An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems

Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation

How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?

High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling

Interfacial water many-body effects drive structural dynamics and allosteric interactions in SARS-CoV-2 main protease dimerization interface

Tinker-HP: Accelerating molecular dynamics simulations of large complex systems with advanced point dipole polarizable force fields using GPUs and multi-GPU systems

Binding and 2D organization of arginine on Cu(110)