Search Results - "Merz, Pascal T."

  • Showing 1 - 7 results of 7
Refine Results
  1. 1

    Testing for physical validity in molecular simulations.

    Authors: Merz, Pascal T. Shirts, Michael R.

    Source: PLoS ONE. 9/6/2018, Vol. 13 Issue 9, p1-22. 22p.

    HTML Full Text PDF Full Text
    Save to List
  2. 2

    Computer Simulation of Liquids: Force-Field Development, Property Calculation, and Sampling from Artificial Ensembles

    Authors: Merz, Pascal T.

    Committee Members: Supervisor; van Gunsteren, Wilfred F.; Supervisor; Hünenberger, Philippe H.

    URL: http://dx.doi.org/10.3929/ethz-a-010796948

    Save to List
  3. 3

    Leveraging a Separation of States Method for Relative Binding Free Energy Calculations in Systems with Trapped Waters.

    Authors: Wagle S Merz PT Ge Y et al.

    Source: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Dec 24; Vol. 20 (24), pp. 11013-11031. Date of Electronic Publication: 2024 Dec 09.

    Publication Type: Journal Article

    Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE; PubMed not MEDLINE

    Save to List
  4. 4

    alchemlyb: the simple alchemistry library.

    Authors: Wu Z Dotson DL Alibay I et al.

    Source: Journal of open source software [J Open Source Softw] 2024; Vol. 9 (101). Date of Electronic Publication: 2024 Sep 26.

    Publication Type: Journal Article

    Journal Info: Publisher: Open Journals Country of Publication: United States NLM ID: 101708638 Publication Model: Print-Electronic Cited Medium: Print ISSN: 2475-9066 (Print) Linking ISSN: 24759066 NLM ISO Abbreviation: J Open Source Softw Subsets: PubMed not MEDLINE

    Save to List
  5. 5

    Alchemical Metadynamics: Adding Alchemical Variables to Metadynamics to Enhance Sampling in Free Energy Calculations.

    Authors: Hsu WT Piomponi V Merz PT et al.

    Source: Journal of chemical theory and computation [J Chem Theory Comput] 2023 Mar 28; Vol. 19 (6), pp. 1805-1817. Date of Electronic Publication: 2023 Feb 28.

    Publication Type: Journal Article

    Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE; PubMed not MEDLINE

    Save to List
  6. 6

    physical_validation: A Python package to assess the physical validity of molecular simulation results.

    Authors: Merz PT Hsu WT Thompson MW et al.

    Source: Journal of open source software [J Open Source Softw] 2022; Vol. 7 (69). Date of Electronic Publication: 2022 Jan 06.

    Publication Type: Journal Article

    Journal Info: Publisher: Open Journals Country of Publication: United States NLM ID: 101708638 Publication Model: Print-Electronic Cited Medium: Print ISSN: 2475-9066 (Print) Linking ISSN: 24759066 NLM ISO Abbreviation: J Open Source Softw Subsets: PubMed not MEDLINE

    Save to List
  7. 7

    A GROMOS-Compatible Force Field for Small Organic Molecules in the Condensed Phase: The 2016H66 Parameter Set.

    Authors: Horta BA Merz PT Fuchs PF et al.

    Source: Journal of chemical theory and computation [J Chem Theory Comput] 2016 Aug 09; Vol. 12 (8), pp. 3825-50. Date of Electronic Publication: 2016 Jul 08.

    Publication Type: Journal Article

    Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: PubMed not MEDLINE

    Save to List

Search Tools: