Scalable Anisotropic Shape and Electrostatic Models for Biological Bromine Halogen Bonds.
about
AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock VinaThe Halogen BondMolecular dynamics simulation of halogen bonding mimics experimental data for cathepsin L inhibition.Force Field Model of Periodic Trends in Biomolecular Halogen Bonds.Cooperative effects and optimal halogen bonding motifs for self-assembling systems.Halogen bonding (X-bonding): a biological perspective.Halogen bonding in medicinal chemistry: from observation to prediction.Relationships between hydrogen bonds and halogen bonds in biological systems.Catching the role of anisotropic electronic distribution and charge transfer in halogen bonded complexes of noble gases.A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions.The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole.Polarizable Empirical Force Field for Halogen-Containing Compounds Based on the Classical Drude Oscillator.A polarizable ellipsoidal force field for halogen bonds.The evaluation of QM/MM-driven molecular docking combined with MM/GBSA calculations as a halogen-bond scoring strategy.Multipole models of sulphur for accurate anisotropic electrostatic interactions within force fields.A knowledge-based halogen bonding scoring function for predicting protein-ligand interactions.Halogen bonds with benzene: an assessment of DFT functionals.Experimental Evidence of Chemical Components in the Bonding of Helium and Neon with Neutral Molecules
P2860
Q27902339-9DF4C5F9-81E1-41BE-9008-48A449A11BF5Q28077775-58733481-7F15-4D8F-8811-07936E5C7680Q30863658-80FF0ADB-4607-41B8-BBF9-89E94D35810FQ37349746-4E930D3F-3789-4134-81E6-BDDBAAE2A928Q37714199-616CDA74-1C31-4B53-9508-70A277C82F08Q38066153-905C04CA-958B-4ABD-9616-286E9AA551B3Q38686075-F7B8708F-2850-4F37-9526-0CBF1D806286Q39210894-1C30E694-8C72-4EA0-9957-0DB314B67225Q40935058-F4AFE27D-CF13-4A21-8C03-16B07EBB5D8AQ40957448-C2935756-504F-473C-8FE3-A8596ACC1B87Q44758485-86854CB8-7D8F-43D2-9328-5EDF13B25337Q47706435-AD7A85E1-EA62-4881-BE6C-73E6E3AB9F34Q47875070-3AEA6D8F-04D5-4ECB-9093-D1726DFC4AF1Q47908788-FECFF025-7216-4FC5-8E2F-30386A8B01B6Q48046055-871A9528-D121-42DD-98EA-D65D38A2ABB4Q51159788-ECC9C6C3-D545-49DE-8A61-347A2A506892Q54438775-8BF8FA8C-935E-4B35-8C32-B66E43E3E64DQ56803907-0823B5F6-85F7-420D-A024-23227403D741
P2860
Scalable Anisotropic Shape and Electrostatic Models for Biological Bromine Halogen Bonds.
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
2012年论文
@zh
2012年论文
@zh-cn
name
Scalable Anisotropic Shape and Electrostatic Models for Biological Bromine Halogen Bonds.
@en
type
label
Scalable Anisotropic Shape and Electrostatic Models for Biological Bromine Halogen Bonds.
@en
prefLabel
Scalable Anisotropic Shape and Electrostatic Models for Biological Bromine Halogen Bonds.
@en
P356
P1476
Scalable Anisotropic Shape and Electrostatic Models for Biological Bromine Halogen Bonds.
@en
P2093
Anthony K Rappé
Megan Carter
P304
P356
10.1021/CT3001969
P50
P577
2012-06-13T00:00:00Z