From Byte to Bench to Bedside: Molecular Dynamics Simulations and Drug Discovery
Molecular dynamics (MD) simulations and computer-aided drug design (CADD) have advanced substantially over the past two decades, thanks to continuous computer hardware and software improvements. Given these advancements, MD simulations are poised to become even more powerful tools for investigating the dynamic interactions between potential small-molecule drugs and their target proteins, with significant implications for pharmacological research.
Code (0)
등록된 구현이 없습니다.
Tasks
Drug DesignDrug DiscoverySimilar Papers 제목 키워드 기반
Data-Driven Parametrization of Molecular Mechanics Force Fields for Expansive Chemical Space Coverage
A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanics' (MM) limited functional forms, which …
Computational EfficiencyDrug DiscoveryGraph Neural NetworkSimulations meet Machine Learning in Structural Biology
Classical molecular dynamics (MD) simulations will be able to reach sampling in the second timescale within five years, producing petabytes of simulation data at current force field accuracy. Notwithstanding this, MD wil…
BIG-bench Machine LearningDrug DiscoveryA cloud platform for automating and sharing analysis of raw simulation data from high throughput polymer molecular dynamics simulations
Open material databases storing hundreds of thousands of material structures and their corresponding properties have become the cornerstone of modern computational materials science. Yet, the raw outputs of the simulatio…
Exploring the Role of Molecular Dynamics Simulations in Most Recent Cancer Research: Insights into Treatment Strategies
Cancer is a complex disease that is characterized by uncontrolled growth and division of cells. It involves a complex interplay between genetic and environmental factors that lead to the initiation and progression of tum…
Symmetry-adapted graph neural networks for constructing molecular dynamics force fields
Molecular dynamics is a powerful simulation tool to explore material properties. Most of the realistic material systems are too large to be simulated with first-principles molecular dynamics. Classical molecular dynamics…
Feature EngineeringTranslation