Molecular Simulation

molecular modeling, molecular simulation, computational chemistry, quantum mechanics, molecular dynamics, Monte Carlo

[BioExcel CoE @BioExcelCoE]

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. @GMX_TWEET

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[Molecular Simulation @molecularsim]

Quantifying Species Populations in Multivalent Borohydride Electrolytes | The Journal of Physical Chemistry B https://t.co/Kd8LH3oNZW

[Molecular Simulation @molecularsim]

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 https://t.co/q9M6n33UIP

[Molecular Simulation @molecularsim]

Molecular dynamics study of surface nucleation and growth mechanism in Cu-based CuPtPd ternary alloy system - ScienceDirect https://t.co/2AERoX96WR

[Molecular Simulation @molecularsim]

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 https://t.co/NvEXP4QDkp

[Molecular Simulation @molecularsim]

Thermodynamics of Malonamide Aggregation Deduced from Molecular Dynamics Simulations | The Journal of Physical Chemistry B https://t.co/SHSAI0tdqE

[Molecular Simulation @molecularsim]

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 https://t.co/bgUAWqrVN5

[Molecular Simulation @molecularsim]

NanoMIPs Design for Fucose and Mannose Recognition: A Molecular Dynamics Approach | Journal of Chemical Information and Modeling https://t.co/jumRZmMA9m

[Molecular Simulation @molecularsim]

Bond switching is responsible for nanoductility in zeolitic imidazolate framework glasses - Dalton Transactions (RSC Publishing) https://t.co/W6JLRfxoqT

[Molecular Simulation @molecularsim]

Deciphering Complex Mechanisms of Resistance and Loss of Potency through Coupled Molecular Dynamics and Machine Learning | Journal of Chemical Theory and Computation https://t.co/CM3IQmPCmW

[Molecular Simulation @molecularsim]

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 https://t.co/cMeKUzjoP4

[Molecular Simulation @molecularsim]

The interfacial load-transfer enhancement mechanism of amino-functionalised carbon nanotube reinforced epoxy matrix composites: A molecular dynamics study - ScienceDirect https://t.co/2QtFqmNNB3

[Molecular Simulation @molecularsim]

Algorithm to minimize MPI communications in the parallelized fast multipole method combined with molecular dynamics calculations - Andoh - - Journal of Computational Chemistry - Wiley Online Library https://t.co/Mcjct6UQgh

[Molecular Simulation @molecularsim]

Computing metal‐binding proteins for therapeutic benefit - Spinello - - ChemMedChem - Wiley Online Library https://t.co/dJjIcfWaXf

[Molecular Simulation @molecularsim]

Reconstruction of ARNT PAS-B Unfolding Pathways by Steered Molecular Dynamics and Artificial Neural Networks | Journal of Chemical Theory and Computation https://t.co/x8G3Og4VlJ

[Molecular Simulation @molecularsim]

How does Sec63 affect the conformation of Sec61 in yeast? https://t.co/93MPXiEiO4

[Molecular Simulation @molecularsim]

Effect of nanoparticles on interfacial mass transfer characteristics and mechanisms in liquid-liquid extraction by molecular dynamics simulation - ScienceDirect https://t.co/pqagKWmuNj

[Molecular Simulation @molecularsim]

Phys. Rev. B 103, 094116 (2021) - Modified embedded-atom method potentials for the plasticity and fracture behaviors of unary fcc metals https://t.co/Oz83nZKY3A

[Molecular Simulation @molecularsim]

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 https://t.co/F883kRnyAq

[Molecular Simulation @molecularsim]

Potential of ATP toward Prevention of hIAPP Oligomerization and Destabilization of hIAPP Protofibrils: An In Silico Perspective | The Journal of Physical Chemistry B https://t.co/CZuMKECv2M