Molecular Dynamics (md) Codes - Catalysis

Relevant Publications

Dynamic correlations: Exact and approximate methods for mutual information.

Issue Release: 2024

DeepSP: Deep learning-based spatial properties to predict monoclonal antibody stability.

Issue Release: 2024

Enhanced path sampling using subtrajectory Monte Carlo moves.

Issue Release: 2023

In Silico Studies of Four Compounds of against Malaria Parasite.

Issue Release: 2023

Molecular cloning, characterization and 3D modelling of spotted snakehead fbn1 C-terminal region encoding asprosin and expression analysis of fbn1.

Issue Release: 2023

INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations.

Issue Release: 2022

An Interpretable Convolutional Neural Network Framework for Analyzing Molecular Dynamics Trajectories: a Case Study on Functional States for G-Protein-Coupled Receptors.

Issue Release: 2022

Ethidium bromide interactions with DNA: an exploration of a classic DNA-ligand complex with unbiased molecular dynamics simulations.

Issue Release: 2021

The abTEM code: transmission electron microscopy from first principles.

Issue Release: 2021

A coarse-grain force field based on quantum mechanics (CGq FF) for molecular dynamics simulation of poly(ethylene glycol)-block-poly(ε-caprolactone) (PEG-b-PCL) micelles.

Issue Release: 2020

DICE: A Monte Carlo Code for Molecular Simulation Including the Configurational Bias Monte Carlo Method.

Issue Release: 2020

MDMS: Software Facilitating Performing Molecular Dynamics Simulations.

Issue Release: 2019

Development of Nonbonded Models for Metal Cations Using the Electronic Continuum Correction.

Issue Release: 2019

Simulation-based protein engineering of FMN oxidoreductase (DszD).

Issue Release: 2019

Tios: The Internet of Simulations. Turning Molecular Dynamics into a Data Streaming Web Application.

Issue Release: 2019

How does the novel T315L mutation of breakpoint cluster region-abelson (BCR-ABL) kinase confer resistance to ponatinib: a comparative molecular dynamics simulation study.

Issue Release: 2019

Titanium-decorated boron nitride nanotubes for hydrogen storage: a multiscale theoretical investigation.

Issue Release: 2019

Hierarchical Coupling of First-Principles Molecular Dynamics with Advanced Sampling Methods.

Issue Release: 2018

Natural Compound Modulates the Cervical Cancer Microenvironment-A Pharmacophore Guided Molecular Modelling Approaches.

Issue Release: 2018

Pulling MscL open via N-terminal and TM1 helices: A computational study towards engineering an MscL nanovalve.

Issue Release: 2017

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