\textsf{ZIBgridfree}: efficient conformational analysis by partition-of-unity coupling

DOI10.1007/S10910-013-0265-1zbMath1298.92123OpenAlexW2079148091MaRDI QIDQ460863

Adam Nielsen, Marcus Weber, Ole Schütt, Konstantin Fackeldey, Alexander Bujotzek

Publication date: 9 October 2014

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-013-0265-1

zbMATH Keywords

molecular simulationmeshfree methodsconformational analysis

Mathematics Subject Classification ID

Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Software, source code, etc. for problems pertaining to information and communication theory (94-04)

Related Items (1)

ZIBMolPy

Uses Software

• Gromacs
• ZIBgridfree
• ACPYPE

Cites Work

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• Inference from iterative simulation using multiple sequences
• Robust Perron cluster analysis in conformation dynamics
• A Meshless Discretization Method for Markov State Models Applied to Explicit Water Peptide Folding Simulations
• On the Approximation Quality of Markov State Models
• Stable Computation of Probability Densities for Metastable Dynamical Systems
• A Relationship Between Arbitrary Positive Matrices and Doubly Stochastic Matrices
• Long‐Time Protein Folding Dynamics from Short‐Time Molecular Dynamics Simulations

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