ArticleJournal of chemical theory and computation2022
py-MCMD: Python Software for Performing Hybrid Monte Carlo/Molecular Dynamics Simulations with GOMC and NAMD.
Article in Journal of chemical theory and computation, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
10 citing papers in PubMed.
- Sampling the Grand Canonical Ensemble with Multisite λ Dynamics.The journal of physical chemistry letters · 2026Article
- Unlocking the potential of tumor-targeting peptides in precision oncology.Oncology research · 2025Review
- GRACE: Generative Redesign in Artificial Computational Enzymology.ACS synthetic biology · 2024Article
- Assignment of a Physical Energy Scale for the Dimensionless Interaction Energies within the PRIME20 Peptide Model.Chemphyschem : a European journal of chemical physics and physical chemistry · 2024Article
- Article
- EnGens: a computational framework for generation and analysis of representative protein conformational ensembles.Briefings in bioinformatics · 2023Article
- Mesoscale simulations: An indispensable approach to understand biomembranes.Biophysical journal · 2023Review
- EnGens: a computational framework for generation and analysis of representative protein conformational ensembles.bioRxiv : the preprint server for biology · 2023Article
- The Relationship between Structure and Performance of Different Polyimides Based on Molecular Simulations.Polymers · 2023Article
- py-MCMD: Python Software for Performing Hybrid Monte Carlo/Molecular Dynamics Simulations with GOMC and NAMD.Journal of chemical theory and computation · 2022Article
Corrections and comments
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Authors and funding
8 authors.
Funding
Abstract
py-MCMD, an open-source Python software, provides a robust workflow layer that manages communication of relevant system information between the simulation engines NAMD and GOMC and generates coherent thermodynamic properties and trajectories for analysis. To validate the workflow and highlight its capabilities, hybrid Monte Carlo/molecular dynamics (MC/MD) simulations are performed for SPC/E water in the isobaric-isothermal (
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.