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Phys. Rev. B 103, 094204 (2021) - Quantitative assessment of the structure of ${\mathrm{Ge}}_{20}{\mathrm{Te}}_{73}{\mathrm{I}}_{7}$ chalcohalide glass by first-principles molecular dynamics journals.aps.org/prb/abstract/1…

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Effect of nanoparticles on interfacial mass transfer characteristics and mechanisms in liquid-liquid extraction by molecular dynamics simulation - ScienceDirect sciencedirect.com/science/articl…

How does Sec63 affect the conformation of Sec61 in yeast? journals.plos.org/ploscompbiol/a…

Reconstruction of ARNT PAS-B Unfolding Pathways by Steered Molecular Dynamics and Artificial Neural Networks | Journal of Chemical Theory and Computation pubs.acs.org/doi/10.1021/ac…

Computing metal‐binding proteins for therapeutic benefit - Spinello - - ChemMedChem - Wiley Online Library …mistry-europe.onlinelibrary.wiley.com/doi/10.1002/cm…

Algorithm to minimize MPI communications in the parallelized fast multipole method combined with molecular dynamics calculations - Andoh - - Journal of Computational Chemistry - Wiley Online Library onlinelibrary.wiley.com/doi/10.1002/jc…

The interfacial load-transfer enhancement mechanism of amino-functionalised carbon nanotube reinforced epoxy matrix composites: A molecular dynamics study - ScienceDirect sciencedirect.com/science/articl…

Vacancy defect influence on nanofluid flow and absorbed thermal energy in a nanochannel affected by Universal Force Field via composed approach of embedded atom model/molecular dynamics method - ScienceDirect sciencedirect.com/science/articl…

Deciphering Complex Mechanisms of Resistance and Loss of Potency through Coupled Molecular Dynamics and Machine Learning | Journal of Chemical Theory and Computation pubs.acs.org/doi/10.1021/ac…

Bond switching is responsible for nanoductility in zeolitic imidazolate framework glasses - Dalton Transactions (RSC Publishing) pubs.rsc.org/en/Content/Art…

NanoMIPs Design for Fucose and Mannose Recognition: A Molecular Dynamics Approach | Journal of Chemical Information and Modeling pubs.acs.org/doi/10.1021/ac…

On the Track of Long-Range Electron Transfer in B-Type Dye-Decolorizing Peroxidases: Identification of a Tyrosyl Radical by Computational Prediction and Electron Paramagnetic Resonance Spectroscopy | Biochemistry pubs.acs.org/doi/10.1021/ac…

Thermodynamics of Malonamide Aggregation Deduced from Molecular Dynamics Simulations | The Journal of Physical Chemistry B pubs.acs.org/doi/10.1021/ac…

Directional Proton Transfer in the Reaction of the Simplest Criegee Intermediate with Water Involving the Formation of Transient H3O+ | The Journal of Physical Chemistry Letters pubs.acs.org/doi/10.1021/ac…

Molecular dynamics study of surface nucleation and growth mechanism in Cu-based CuPtPd ternary alloy system - ScienceDirect sciencedirect.com/science/articl…

Evolution of the structure with the composition and the defect arrangement in the gadolinium and samarium doped and co-doped ceria systems: A molecular dynamics study - ScienceDirect sciencedirect.com/science/articl…

Quantifying Species Populations in Multivalent Borohydride Electrolytes | The Journal of Physical Chemistry B pubs.acs.org/doi/10.1021/ac…

The recently released 2022 version of GROMACS comes with some exciting new features and improvements. Perhaps the most exciting is the introduction of the CP2K-GROMACS interface. Read what's new in GROMACS 2022 in our latest blog. GROMACS bioexcel.eu/whats-new-in-g…