The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

• Entropy Effects on Reactive Processes at Metal-Solvent Interfaces

  2024 The Journal of Physical Chemistry C article Energy Electrocatalysts for Energy Conversion Open access

  10

  citations
• Functional in vitro diversity of an intrinsically disordered plant protein during freeze–thawing is encoded by its structural plasticity

  2024 Protein Science article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

  10

  citations
• Ultrafast Anisotropy Decay Reveals Structure and Energy Transfer in Supramolecular Aggregates

  2023 The Journal of Physical Chemistry B article Physics and Astronomy Spectroscopy and Quantum Chemical Studies Open access

  14

  citations
• A novel antifolate suppresses growth of FPGS-deficient cells and overcomes methotrexate resistance

  2023 Life Science Alliance article Medicine Folate and B Vitamins Research Open access

  6

  citations
• A novel antifolate suppresses growth of FPGS-deficient cells and overcomes methotrexate resistance

  2023 bioRxiv (Cold Spring Harbor Laboratory) preprint Medicine Folate and B Vitamins Research Open access

  2

  citations
• Manifestation of Hydrogen Bonding and Exciton Delocalization on the Absorption and Two-Dimensional Electronic Spectra of Chlorosomes

  2023 The Journal of Physical Chemistry B article Physics and Astronomy Spectroscopy and Quantum Chemical Studies Open access

  24

  citations
• Fundamentals of energy storage from first principles simulations: Challenges and opportunities

  2023 Frontiers in Energy Research article Physics and Astronomy Advanced Chemical Physics Studies Open access

  8

  citations
• Research on the phase structure of Styrene-Butadiene-Styrene modified asphalt based on molecular dynamics

  2022 Construction and Building Materials article Engineering Asphalt Pavement Performance Evaluation

  34

  citations
• Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L

  2021 International Journal of Molecular Sciences article Medicine SARS-CoV-2 and COVID-19 Research Open access

  91

  citations
• Thermodynamics and kinetics of the amyloid-β peptide revealed by Markov state models based on MD data in agreement with experiment

  2021 Chemical Science article Medicine Alzheimer's disease research and treatments Open access

  69

  citations
• Molecular simulations of IDPs: From ensemble generation to IDP interactions leading to disorder-to-order transitions

  2021 Progress in molecular biology and translational science book-chapter Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics

  27

  citations
• Different Force Fields Give Rise to Different Amyloid Aggregation Pathways in Molecular Dynamics Simulations

  2020 Journal of Chemical Information and Modeling article Medicine Alzheimer's disease research and treatments

  124

  citations
• Different force fields give rise to different amyloid aggregation pathways in molecular dynamics simulations

  2020 bioRxiv (Cold Spring Harbor Laboratory) preprint Medicine Alzheimer's disease research and treatments

  4

  citations
• Mechanical Properties of Nacre-Like Composites: A Bottom-Up Approach

  2020 Journal of Composites Science article Materials Science Calcium Carbonate Crystallization and Inhibition Open access

  21

  citations

14 results