The structure_file for simulating DNA and the DNase I-DNA complex as mentioned in the article; the simulation_parameters:** Access the simulation parameters (in mdp format) and bond parameters (in itp

DataCite Commons2023-12-01 更新140

Extension of Molecular Exchange Monte Carlo for the Prediction of Liquid–Liquid Equilibria in Gibbs Ensemble Monte Carlo Simulations

分子建模

液-液平衡预测

The Molecular Exchange Monte Carlo (MEMC) algorithm is extended to support the calculation of liquid–liquid equilibria with Gibbs ensemble Monte Carlo (GEMC). The utility of the method is demonstrated

Figshare2025-09-29 更新50

Gaussian Job Archive for C6H6Br8

量子化学

分子建模

Archive of work produced using the resources of the Imperial College High Performance Computing Service.

DataCite Commons2020-09-04 更新40

BOB cycle, o-Br-Ph-B and phenylbenzoic acid, GS@wB97XD G = -7188.300249

量子化学计算

分子建模

Gaussian 16 (C01) calculation

DataCite Commons2023-02-22 更新100

Gaussian Job Archive for C29H52O17Ti2