Raw data for "Chirality Effects in Molecular Chainmail"

NIAID Data Ecosystem2026-05-02 收录

手性分子

分子动力学模拟

数据链接：

https://doi.org/10.7910/DVN/ADEG8U 数据链接链接失效反馈

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资源简介：

This dataset includes the raw data used for figures in our paper, as well as molecular dynamics and constrained gradient optimization outputs.

创建时间：

2024-08-22

Table 4_Mechanism of nimodipine in treating neurodegenerative diseases: in silico target identification and molecular dynamic simulation.xlsx

神经退行性疾病药物靶点

分子动力学模拟

AimNimodipine has shown neuroprotective effects in several studies; however, the specific targets and mechanisms remain unclear. This study aims to explore the potential targets and mechanisms of nimo

NIAID Data Ecosystem10

H/D isotope effect on enamtiomers: the case of Alanine

氘代同位素效应

手性分子

In the current description of any molecular system based on the Schrodinger equation with a Hamiltonian accounting only for the electromagnetic forces, the structural properties...

B2FIND10

Prime MM/GBSA binding free energy decomposition for SIRT4–ligand complexes.

分子动力学模拟

药物靶点相互作用

Prime MM/GBSA binding free energy decomposition for SIRT4–ligand complexes.

Figshare2025-11-17 更新00

Molecular docking and molecular dynamics simulation studies reveal repurposing I-Motif ligand as a promising protease inhibitor against SARS-CoV-2 variants

抗病毒药物开发

分子动力学模拟

The COVID-19 caused by the SARS-CoV-2 virus has escalated into a global pandemic, urgently necessitating effective treatments. Tremendous research of the SARS-CoV-2 main protease have enabled insight

Taylor & Francis Group2024-11-02 更新10

HexagonRingCalculator: A Handy Code for Hexagonal Ring Characterization in Atomistic Simulations

纳米结构表征

分子动力学模拟

Hexagonal rings are critical to the properties of many nanomaterials by determining their mechanical strength, thermal stability, and electrical conductivity, therefore this kind of structure has been

Figshare2024-10-15 更新10

Raw data for "Chirality Effects in Molecular Chainmail"

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