We report here two copper complexes as first functional models for lytic polysaccharide monooxygenases, mononuclear copper-containing enzymes involved in recalcitrant polysaccharide breakdown. These c

NIAID Data Ecosystem40

WibBondIndexData.zip

分子结构预测

力场参数化

This dataset is released in conjunction with the paper “Bond Order Predictions Using Deep Neural Networks." The dataset consists of 436,938 ordinary organic molecules, their geometries, and bond order

NIAID Data Ecosystem10

Investigating the properties of fatty acid-based ionic liquids: Advancement in AMOEBA force field

力场参数化

离子液体

Input, parameter and initial structure files for All Atom Molecular Dynamics simulations performed to validate the newly developed parameters and predict the properties of FA-IL systems are available

NIAID Data Ecosystem00

Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development

力场参数化

原子电荷计算

Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods. More advanced

Figshare2016-08-03 更新20

Synthesis, Characterization, and Nitrogenase-Relevant Reactions of an Iron Sulfide Complex with a Bridging Hydride

酶模拟化学

铁硫氢化物配合物

The FeMoco of nitrogenase is an iron–sulfur cluster with exceptional bond-reducing abilities. ENDOR studies have suggested that E4, the state that binds and reduces N2, contains bridging hydrides as p

Figshare2016-03-27 更新00

Cytochrome P450 (CYP3A4) CHARMM heme parameter file

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