Data publication: B₁₂X₁₁(H₂)⁻: Exploring the limits of isotopologue selectivi...

B2FIND2026-04-25 收录

量子化学计算

分子动力学模拟

数据链接：

https://b2find.eudat.eu/dataset/31b0e2ad-40af-543c-827e-af5dd33a2143 数据链接链接失效反馈

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资源简介：

Sample ORCA 4.2.1 input files (TXT); atomic coordinates and NEB paths (XYZ); vibration files (7-column XYZ) for publication T. Wulf, J. Warneke, T. Heine: B₁₂X₁₁(H₂)⁻:...

Signal propagation within the MCL-1/BIM protein complex - DATA

蛋白质相互作用

分子动力学模拟

Data supporting: "Signal propagation within the MCL-1/BIM protein complex"; Journal of Molecular Biology (JMB), February 2022 (DOI: 10.1016/j.jmb.2022.167499).

NIAID Data Ecosystem50

MM/GBSA binding free energy composition. Major contributions are highlighted in bold text. MM contributions: Molecular mechanics contributions represent the internal and intermolecular energies of the molecular system in a vacuum or in an explicit solvent. PB contributions: The Poisson-Boltzmann equation is used to represent solvation effects, particularly electrostatic solvation, utilizing an implicit solvent model. It is calculated as: ΔG = ΔGMM +ΔGPB. The Cluster Fracc. The column represents the percentage of time that the cluster is present in the entire 300 ns trajectory.

分子动力学模拟

MM/GBSA结合自由能

NIAID Data Ecosystem10

Vertical Ionization Potentials and Electron Affinities at the Double-Hybrid Density Functional Level

量子化学计算

双杂化密度泛函

The double-hybrid (DH) time-dependent density functional theory is extended to vertical ionization potentials (VIPs) and electron affinities (VEAs). Utilizing the density fitting approximation, effici

Figshare2023-06-16 更新00

Pub1-PRE experimental data.zip

蛋白质结构解析

分子动力学模拟

Structure Ensemble of the First Two RNA Recognition Motif Domains of a Poly(U) Binding Protein from Paramagnetic Relaxation Enhancement and Molecular Simulation Guan

Figshare2016-04-21 更新10

State-Specific Coupled-Cluster Methods for Excited States

量子化学计算

激发态能量预测

We reexamine ΔCCSD, a state-specific coupled-cluster (CC) with single and double excitations (CCSD) approach that targets excited states through the utilization of non-Aufbau determinants. This method

NIAID Data Ecosystem00

Data publication: B₁₂X₁₁(H₂)⁻: Exploring the limits of isotopologue selectivi...

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