Feng Wang
Professor, University of Arkansas
Appearances
- DateAugust 23, 2021Potential energy surfaces based on MP2, LMP2, and DFT are mapped on simple energy expressions using adaptive force matching. Such energy expressions are specifically tailored for capturing the reference PESes in a condensed phase environment for the thermodynamic condition of interest…
Speakers
Presenter
Professor, University of Arkansas - The physical driving forces for secondary structure preferences of hydrated alanine peptide are investigated with B3LYP-D3(BJ) and the adaptive force matching method. Our results show a dominant role of polarization in secondary structural preferences…
Presenter
Professor, University of Arkansas - The physical driving forces for secondary structure preferences of hydrated alanine peptide are investigated with B3LYP-D3(BJ) and the adaptive force matching method. Our results show a dominant role of polarization in secondary structural preferences…
Speaker
Professor, University of Arkansas - : [COMP] Division of Computers in Chemistry
Speakers
Associate Professor, Western University of Health SciencesPh.D. Student, University of AlbertaUniv. of Maryland, PharmacyJustin A. Lemkul, Ph.D.Assistant Professor, Virginia TechUniversity of Maryland BaltimoreResearch Associate, University of Maryland BaltimoreProfessor, University of ArkansasTemple University - The physical driving forces for secondary structure preferences of hydrated alanine peptide are investigated with B3LYP-D3(BJ) and the adaptive force matching method. Our results show a dominant role of polarization in secondary structural preferences…
Speaker
Professor, University of Arkansas - : [COMP] Division of Computers in Chemistry
Speakers
Associate Professor, Western University of Health SciencesTemple UniversityProfessor, University of ArkansasPh.D. Student, University of AlbertaUniv. of Maryland, PharmacyJustin A. Lemkul, Ph.D.Assistant Professor, Virginia TechUniversity of Maryland BaltimoreResearch Associate, University of Maryland Baltimore - DateMarch 26, 2023The physical driving forces for secondary structure preferences of hydrated alanine peptide are investigated with B3LYP-D3(BJ) and the adaptive force matching method. Our results show a dominant role of polarization in secondary structural preferences…
Presenter
Professor, University of Arkansas - DateMarch 19, 2024Computing free energies and other ensemble properties with electronic structure methods are challenging due to the need to sample rough potential energy surface (PES) with many degrees of freedom…
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Professor, University of Arkansas - DateAugust 21, 2024Based on an electronic structure derived model potential for hydrated alanine, the peptide-water interaction energy is analyzed for a short peptide at various conformations…
Presenter
Professor, University of Arkansas - DateMarch 25, 2025Cyclic peptides are an attractive new model for drugs and medication because of their unique stability, ease of synthesis, and nontoxicity, but their general lack of intestinal permeability has kept them from being orally bioavailable…
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Co-Authors
Professor, University of Arkansas