Unexpectedly strong energy stabilization inside the hydrophobic core of small protein rubredoxin mediated by aromatic residues: correlated ab initio quantum chemical calculations.
about
Identifying stabilizing key residues in proteins using interresidue interaction energy matrix.Amino Acid Interaction (INTAA) web serverStructural determinants for protein adsorption/non-adsorption to silica surface.The key to the extraordinary thermal stability of P. furiosus holo-rubredoxin: iron binding-guided packing of a core aromatic cluster responsible for high kinetic stability of the native structureDesign and fine-tuning redox potentials of metalloproteins involved in electron transfer in bioenergetics.The paradoxical thermodynamic basis for the interaction of ethylene glycol, glycine, and sarcosine chains with bovine carbonic anhydrase II: an unexpected manifestation of enthalpy/entropy compensation.Nature of noncovalent interactions in catenane supramolecular complexes: calibrating the MM3 force field with ab initio, DFT, and SAPT methodsHyperfine-shifted (13)C and (15)N NMR signals from Clostridium pasteurianum rubredoxin: extensive assignments and quantum chemical verificationMetalloproteins containing cytochrome, iron-sulfur, or copper redox centersPhenylacetylene: a hydrogen bonding chameleon.Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches.Molecular dynamics analysis of the conformations of a beta-hairpin miniprotein.Multi-conformer molecules in solutions: an NMR-based DFT/MP2 conformational study of two glucopyranosides of a vitamin E model compound.The Role of Aromatic Residues in Stabilizing the Secondary and Tertiary Structure of Avian Pancreatic Polypeptide.Importance of dispersion and electron correlation in ab initio protein folding.Density functional theory studies of the extent of hole delocalization in one-electron oxidized adenine and guanine base stacks.Evaluation of methods to cap molecular fragments in calculating energies of interaction in avian pancreatic polypeptide.The X3LYP extended density functional accurately describes H-bonding but fails completely for stacking.MP2.5 and MP2.X: approaching CCSD(T) quality description of noncovalent interaction at the cost of a single CCSD iteration.XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures.On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level.Orbital-optimized MP2.5 and its analytic gradients: approaching CCSD(T) quality for noncovalent interactions.Rovibrational energy and spectroscopic constant calculations of CH4⋯CH4, CH4⋯H2O, CH4⋯CHF3, and H2O⋯CHF3 dimers.Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?Signatures in vibrational and UV-visible absorption spectra for identifying cyclic hydrocarbons by graphene fragmentsNoncovalent interactions in biochemistryBenchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairsBond energy decomposition analysis for subsystem density functional theory
P2860
Q30367305-D921FF05-5E40-433B-B67A-A36C66714925Q30401673-9BFE83C0-382B-4CBE-9970-A09FC3B3B030Q35055270-79A4E5F7-2B62-445C-9B3A-2F93868AE73FQ35113355-CCFF949C-2D89-48A8-B75C-D20ED15E5A1DQ36601149-9AC3297B-A537-4359-BA13-B9A7D832E927Q36842985-33AB447E-FF3E-45F4-BFDC-75EA9A000C59Q37343551-84489EE0-E7D0-45A2-85FB-B09CC30CBAF1Q37397305-09278354-F1E2-4723-B09F-3ACF39EFDA78Q37727718-A5E4C9B8-2E91-4CAA-AF1E-3AE782B7FB14Q37827838-142417FA-8607-4BF2-B563-6181A042E344Q38732677-A6AD8087-4A69-4D60-815A-0FEFB79DF080Q39872354-D0BE00F5-5BE0-4D15-96CF-DCB41FFCCB08Q39971847-9B3F9CF6-7E99-4664-835F-212B5B9E929BQ42060850-1C165E65-C913-4010-AF0C-972B251E9E7FQ42544759-C05EFC94-904C-45F0-BF31-F149D9FFA841Q42723720-E288B318-ED7E-44ED-AA56-4E8089240D78Q43247596-60E73AFC-B980-4BE3-AD4D-E56A36C93299Q43269828-769902BB-D432-4FEF-9887-C30048C4965AQ43532158-625C31B9-2B15-40F5-8CC9-190230708F97Q45247735-029D06FB-F3CD-48F0-922A-BF0C4174106DQ46536535-BC091936-5245-4D27-B7E2-2CDF30AC3AD9Q51007033-67FE5C8D-156A-468F-94AA-4570BE13D204Q51076506-8B83A212-B532-4AFE-8B28-4E862D419AFDQ51925434-469CB69E-8798-4653-853B-99B372665E64Q57165260-183EDAEA-EF64-4F1F-8910-4EACB0576433Q58445117-E31E7A1C-579C-4F88-936D-A11851AAFA8CQ58445407-267302DB-AA13-4729-99B8-20C3E11860B0Q58738204-A2CEDDCF-CAEE-488A-8635-E761966F9399
P2860
Unexpectedly strong energy stabilization inside the hydrophobic core of small protein rubredoxin mediated by aromatic residues: correlated ab initio quantum chemical calculations.
description
2005 nî lūn-bûn
@nan
2005 թուականի Մարտին հրատարակուած գիտական յօդուած
@hyw
2005 թվականի մարտին հրատարակված գիտական հոդված
@hy
2005年の論文
@ja
2005年論文
@yue
2005年論文
@zh-hant
2005年論文
@zh-hk
2005年論文
@zh-mo
2005年論文
@zh-tw
2005年论文
@wuu
name
Unexpectedly strong energy sta ...... quantum chemical calculations.
@ast
Unexpectedly strong energy sta ...... quantum chemical calculations.
@en
Unexpectedly strong energy sta ...... quantum chemical calculations.
@nl
type
label
Unexpectedly strong energy sta ...... quantum chemical calculations.
@ast
Unexpectedly strong energy sta ...... quantum chemical calculations.
@en
Unexpectedly strong energy sta ...... quantum chemical calculations.
@nl
prefLabel
Unexpectedly strong energy sta ...... quantum chemical calculations.
@ast
Unexpectedly strong energy sta ...... quantum chemical calculations.
@en
Unexpectedly strong energy sta ...... quantum chemical calculations.
@nl
P2093
P356
P1476
Unexpectedly strong energy sta ...... quantum chemical calculations.
@en
P2093
Jirí Vondrásek
Lada Bendová
Vojtech Klusák
P304
P356
10.1021/JA044607H
P407
P50
P577
2005-03-01T00:00:00Z