官方服务:
资源简介:
Computed electrostatic potentials for eight photosynthetic pigments in their ground and first excited states.
应用场景:
相关数据集
General Methodology to Optimize Damping Functions to Account for Charge Penetration Effects in Electrostatic Calculations Using Multicentered Multipolar Expansions
We developed a methodology to optimize exponential damping functions to account for charge penetration effects when computing molecular electrostatic properties using the multicentered multipolar expa
NIAID Data Ecosystem60
Calculated molecular electrostatic potential minima for modeling hydrogen bond basicity
Molecular electrostatic potential minima used for building models from hydrogen bond basicity (see Kenny, Montanari, Prokopczyk, Ribeiro, Rodrigues (2016) Hydrogen Bond Basicity Prediction for Medicin
DataCite Commons2022-02-22 更新50
Effect of Mg2+ on DNA atomic electrostatic potentials around the cation binding site.
ΔEp represents the electrostatic effect of Mg2+ on various DNA atoms or groups of atoms. Mg2+ binds to A22 and G23 (in bold) in the C21p22A22p23G23p24A24 fragment. ΔEp values were calculated for p22 e
Figshare2015-12-02 更新30
Imidazolin-2-imine and Imidazolin-2-methylidene Substitutions to Benzene, Pyridine, Phosphine, and N ‑Heterocyclic Carbene Predict Highly Electron-rich Ligands
Majority of the substituents in organic and organometallic chemistry are electron-withdrawing in nature toward substrates/ligands. Even for the most electron-donating neutral substituents such as N,N-
NIAID Data Ecosystem50
DNA bending by hexamethylene-tethered ammonium ions.
DNA is bent when complexed with certain proteins. We are exploring the hypothesis that asymmetric neutralization of phosphate charges will cause the DNA double helix to collapse toward the neutralized
PubMed Central1996-09-03 更新40



