QM/MM calculations reveal the different nature of the interaction of two carborane-based sulfamide inhibitors of human carbonic anhydrase II.
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Atomic resolution crystal structure of Sapp2p, a secreted aspartic protease from Candida parapsilosisStructural and functional studies of phosphoenolpyruvate carboxykinase from Mycobacterium tuberculosisBinary twinned-icosahedral [B21H18]- interacts with cyclodextrins as a precedent for its complexation with other organic motifs.Recent developments with boron as a platform for novel drug design.Carborane-based carbonic anhydrase inhibitors: insight into CAII/CAIX specificity from a high-resolution crystal structure, modeling, and quantum chemical calculations.Competition between Halogen, Hydrogen and Dihydrogen Bonding in Brominated Carboranes.Cuby: An integrative framework for computational chemistry.The properties of substituted 3D-aromatic neutral carboranes: the potential for σ-hole bonding.The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein-ligand interactions and implicit COSMO solvation.Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein–Ligand Complexes in Cognate Docking.
P2860
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P2860
QM/MM calculations reveal the different nature of the interaction of two carborane-based sulfamide inhibitors of human carbonic anhydrase II.
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name
QM/MM calculations reveal the ...... f human carbonic anhydrase II.
@en
QM/MM calculations reveal the ...... f human carbonic anhydrase II.
@nl
type
label
QM/MM calculations reveal the ...... f human carbonic anhydrase II.
@en
QM/MM calculations reveal the ...... f human carbonic anhydrase II.
@nl
prefLabel
QM/MM calculations reveal the ...... f human carbonic anhydrase II.
@en
QM/MM calculations reveal the ...... f human carbonic anhydrase II.
@nl
P50
P356
P1476
QM/MM calculations reveal the ...... f human carbonic anhydrase II.
@en
P2093
Jiří Brynda
Pavel Mader
P304
16096-16104
P356
10.1021/JP410216M
P407
P577
2013-12-11T00:00:00Z