The transformational role of GPU computing and deep learning in drug discovery
Deep learning has disrupted nearly every field of research, including those of direct
importance to drug discovery, such as medicinal chemistry and pharmacology. This …
importance to drug discovery, such as medicinal chemistry and pharmacology. This …
Machine learning force fields
In recent years, the use of machine learning (ML) in computational chemistry has enabled
numerous advances previously out of reach due to the computational complexity of …
numerous advances previously out of reach due to the computational complexity of …
A critical overview of computational approaches employed for COVID-19 drug discovery
COVID-19 has resulted in huge numbers of infections and deaths worldwide and brought
the most severe disruptions to societies and economies since the Great Depression …
the most severe disruptions to societies and economies since the Great Depression …
Spice, a dataset of drug-like molecules and peptides for training machine learning potentials
Abstract Machine learning potentials are an important tool for molecular simulation, but their
development is held back by a shortage of high quality datasets to train them on. We …
development is held back by a shortage of high quality datasets to train them on. We …
Deep learning in protein structural modeling and design
Deep learning is catalyzing a scientific revolution fueled by big data, accessible toolkits, and
powerful computational resources, impacting many fields, including protein structural …
powerful computational resources, impacting many fields, including protein structural …
Application of computational biology and artificial intelligence in drug design
Traditional drug design requires a great amount of research time and developmental
expense. Booming computational approaches, including computational biology, computer …
expense. Booming computational approaches, including computational biology, computer …
Open quantum system dynamics and the mean force Gibbs state
The dynamical convergence of a system to the thermal distribution, or Gibbs state, is a
standard assumption across all of the physical sciences. The Gibbs state is determined just …
standard assumption across all of the physical sciences. The Gibbs state is determined just …
Drug design in the exascale era: a perspective from massively parallel QM/MM simulations
B Raghavan, M Paulikat, K Ahmad… - Journal of chemical …, 2023 - ACS Publications
The initial phases of drug discovery–in silico drug design–could benefit from first principle
Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics (MD) simulations …
Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics (MD) simulations …
Towards chemical accuracy for alchemical free energy calculations with hybrid physics-based machine learning/molecular mechanics potentials
Alchemical free energy methods with molecular mechanics (MM) force fields are now widely
used in the prioritization of small molecules for synthesis in structure-enabled drug discovery …
used in the prioritization of small molecules for synthesis in structure-enabled drug discovery …
Construction of high accuracy machine learning interatomic potential for surface/interface of nanomaterials—A review
The inherent discontinuity and unique dimensional attributes of nanomaterial surfaces and
interfaces bestow them with various exceptional properties. These properties, however, also …
interfaces bestow them with various exceptional properties. These properties, however, also …