{"id":12,"date":"2014-11-25T19:25:39","date_gmt":"2014-11-25T19:25:39","guid":{"rendered":"http:\/\/www.chemie.unibas.ch\/~hedin\/wordpress\/?page_id=12"},"modified":"2022-02-10T17:03:59","modified_gmt":"2022-02-10T16:03:59","slug":"publications-and-communications","status":"publish","type":"page","link":"https:\/\/fhedin.com\/?page_id=12","title":{"rendered":"Publications and Communications"},"content":{"rendered":"

Please also check my ResearchGate profile<\/a><\/h3>\n

Articles<\/h3>\n

Dec. 2021<\/strong> Hybrid high-order methods for flow simulations in extremely large discrete fracture networks.
\nPreprint: HAL: hal-03480570<\/a>\u00a0 PDF here<\/strong><\/a><\/p>\n

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Oct. 2021<\/strong> Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation.
\nPreprint: arXiv: 2110.05427<\/a> PDF here<\/a>
\n<\/strong>Published: DOI: 10.1039\/D1SC05892D<\/a> PDF here<\/a>
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Aug. 2020<\/strong> A hybrid high-order method for flow simulations in discrete fracture networks,
\nNumerical Mathematics and Advanced Applications (ENUMATH 2019 Proceedings), Elsevier.<\/em>
\n<\/strong><\/p>\n

Preprint: HAL: hal-02315491<\/a> PDF here<\/strong><\/a>
\nPublished: DOI: 10.1007\/978-3-030-55874-1_51<\/a><\/p>\n

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Jan. 2019<\/strong> gen.parRep: a first implementation of the Generalized Parallel Replica dynamics for the long time simulation of metastable biochemical systems, Computer Physics Communications.
\n<\/em>Preprint : arXiv: 1807.02431<\/a> HAL: hal-01832823<\/a>\u00a0 PDF here<\/strong><\/a>
\nPublished : DOI: 10.1016\/j.cpc.2019.01.005<\/a>\u00a0 PDF here<\/strong><\/a><\/p>\n

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Jul. 2018<\/strong> Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size, eLife Sciences.<\/span><\/em>
\nDOI: 10.7554\/elife.35560<\/a>
\nPDF here<\/strong><\/a>
\nResponse to some comments on this article:
\nDOI: 10.7554\/eLife.45318.001<\/a>
\nPDF here<\/strong><\/a><\/p>\n

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Oct. 2017 <\/strong>Performance and Free Energy Estimation for Solvated Polypeptides and Proteins Using Partial Infinite Swapping.
\nPDF here<\/a>
\n<\/strong>Supplementary Information here<\/a>
\n<\/strong><\/p>\n

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Jul. 2016 <\/strong>A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations, J. Chem. Inf. Model.
\n<\/em>DOI: 10.1021\/acs.jcim.6b00280<\/a>
\nPDF here<\/strong><\/a>
\nPDF correction here<\/strong><\/a><\/p>\n

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Jan. 2015 <\/strong>Vibrational Relaxation and Energy Migration of N-methylacetamide in Water: The Role of Nonbonded Interactions, J. Phys. Chem. B<\/em>
\nDOI: 10.1021\/jp511701z
\n<\/a>PDF here<\/strong><\/a><\/p>\n

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Aug. 2014 <\/strong>Spatial Averaging: Sampling Enhancement for Exploring Configurational Space of Atomic Clusters and Biomolecules, J. Chem. Theory Comput.<\/em>
\nDOI: 10.1021\/ct500529w
\n<\/a>PDF here<\/strong><\/a><\/p>\n

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Posters (see C.V. for full list)<\/h3>\n

June 2017<\/strong>, Poster, CECAM workshop, Beyond Kds: New computational methods to address challenges in drug discovery, Lausanne, Switzerland.<\/p>\n

Generalized Parallel Replica algorithm : implementation and application to chemical and biochemical systems
\nDOI: 10.13140\/RG.2.2.34336.69129<\/a><\/strong>
\nPDF here<\/strong><\/a><\/p>\n

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Oct. 2012<\/strong>, two Posters, Workshop. Monte Carlo Methods in the Physical and Biological Sciences, organised by Brown University, Providence, Rhode Island, U.S.A.<\/p>\n

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  1. Sampling rare events with spatial averaging: theory and applications.
    \n    PDF here<\/strong>
    \n<\/a><\/li>\n
  2. Ligand uptake in truncated hemoglobin: a Monte Carlo study.
    \n    DOI: 10.13140\/RG.2.1.2998.3600<\/strong><\/a><\/p>\n
    \n<\/li>\n<\/ol>\n

    July 2012<\/strong>, Poster, Energy Landscape Conference, organised by European Science Foundation, Obergurgl, Austria.<\/p>\n