y molecular dynamics based conformational simulation (Molecular Dynamics Inc)
86
Structured Review
Molecular Dynamics Inc
y molecular dynamics based conformational simulation
Y Molecular Dynamics Based Conformational Simulation, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/y+molecular+dynamics+based+conformational+simulation/based+dynamics+molecular+simulation/pm42165385-294-20-21
Average 86 stars, based on 1 article reviews
Y Molecular Dynamics Based Conformational Simulation, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/y+molecular+dynamics+based+conformational+simulation/based+dynamics+molecular+simulation/pm42165385-294-20-21
Average 86 stars, based on 1 article reviews
y molecular dynamics based conformational simulation - by Bioz Stars,
2026-09
86/100 stars
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other:Article Title: Ion Mobility Suite (IMoS) 2: A General Computational Framework for Solving the Generalized Boltzmann Equation with Rotational Transport for Polyatomic Ions in Arbitrary Fields. Article Snippet: Ion mobility spectrometry (IMS) depends on accurate descriptions of ion−neutral collision dynamics to relate measured mobilities to molecular structure; however, existing approaches based on collision integral quadratures or rigid-body trajectory methods are largely restricted to low-field, elastic, and near-equilibrium assumptions.. Here we present IMoS 2, a trajectory-resolved, first-principles computational framework that directly realizes the generalized Boltzmann equation with Curtiss-type rotational transport and a Wang−Chang−Uhlenbeck (WCU) collision operator for polyatomic ions in arbitrary electric fields.. Rather than evaluating high-dimensional collision integrals, the method propagates ions within an explicit neutral gas environment using Monte Carlo molecular dynamics, explicitly coupling translational and rotational motion and permitting multiple simultaneous collisions. |