Molecular Simulation - Taylor & Francis Online
2024年9月30日 · Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and …
Artificial Intelligence Enhanced Molecular Simulations
2023年6月26日 · Rather than focusing solely on increasingly complex neural network models, we introduce various concepts and techniques brought about by modern AI and explore how they can be transacted to molecular simulations.
Introduction to Machine Learning for Molecular Simulation
2023年7月25日 · The desire to extract transferable chemical knowledge is at the heart of molecular simulation, and several works in the issue illustrate how ML is emerging to powerfully aid human intuition in chemically complex and high-dimensional systems.
TorchMD: A Deep Learning Framework for Molecular Simulations
2021年3月17日 · Here, we present TorchMD, a framework for molecular simulations with mixed classical and machine learning potentials. All force computations including bond, angle, dihedral, Lennard-Jones, and Coulomb interactions are expressed as PyTorch arrays and operations.
Molecular Dynamics Simulations: Concept, Methods, and …
2022年11月14日 · Molecular dynamic (MD) simulation offers computer-aided techniques to apprehend the dynamic behavior of biomolecules by visualizing atoms and molecules when interacting with each other over a period of time and analyzing their physical movement and chemical interactions.
Molecular Simulation: Vol 50, No 15 (Current issue)
2024年8月6日 · Estimation of power conversion efficiency up to 12% of nanocomposites of catechin and carboxylated graphene quantum dots doped/functionalised with boron as photosensitizers in DSSC applications. Nuha Alsmani et al. Article | Published online: 16 Sep 2024. Explore the current issue of Molecular Simulation, Volume 50, Issue 15, 2024.
Data-driven molecular design and simulation in modern …
2024年1月11日 · Beginning with their first applications to condensed matter in the 1950s, molecular simulations have deepened our understanding of the microscopic basis underlying processes and key topics of...
Molecular Dynamics simulations and Computational methods in …
2020年6月11日 · Molecular dynamics (MD) simulations, combined with Machine and Deep Learning, are paving the way to answer scientific questions, which are challenging to be solely addressed by experimental...
Molecular simulations: past, present, and future (a Topical Issue …
2022年1月5日 · Molecular simulation (MS) could be concisely described as computational statistical mechanics [1], i.e., numerical methods combined with computer power to address physico-chemical problems arising in condensed matter systems.
Molecular Simulation - an overview | ScienceDirect Topics
Molecular simulation is a powerful tool for studying the thermodynamic and dynamic properties of materials. For example, molecular simulation shows great promise for screening vast molecular design spaces which could be expensive or infeasible to probe experimentally.
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