about
Electronic properties of amino acid side chains: quantum mechanics calculation of substituent effects.Quantum mechanical/molecular mechanical free energy simulations of the self-cleavage reaction in the hepatitis delta virus ribozyme.An accurate density functional theory based estimation of pK(a) values of polar residues combined with experimental data: from amino acids to minimal proteins.The role of an active site Mg(2+) in HDV ribozyme self-cleavage: insights from QM/MM calculations.Phosphodiester cleavage in ribonuclease H occurs via an associative two-metal-aided catalytic mechanism.Role of the active site guanine in the glmS ribozyme self-cleavage mechanism: quantum mechanical/molecular mechanical free energy simulationsProton affinity of the histidine-tryptophan cluster motif from the influenza A virus from ab initio molecular dynamics.A kinetic, modeling and mechanistic re-analysis of thymidine phosphorylase and some related enzymes.Single-ion solvation free energies and the normal hydrogen electrode potential in methanol, acetonitrile, and dimethyl sulfoxide.Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants.Quantum mechanical/molecular mechanical simulation study of the mechanism of hairpin ribozyme catalysisAlignment of electronic energy levels at electrochemical interfaces.Aqueous solutions: state of the art in ab initio molecular dynamics.Kinetic isotope effects for RNA cleavage by 2'-O- transphosphorylation: nucleophilic activation by specific base.Proton shuttles and phosphatase activity in soluble epoxide hydrolase.Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics.Intramolecular participation of amino groups in the cleavage and isomerization of ribonucleoside 3'-phosphodiesters: the role in stabilization of the phosphorane intermediate.Ab initio molecular dynamics study of glycine intramolecular proton transfer in water.Probing irradiation induced DNA damage mechanisms using excited state Car-Parrinello molecular dynamics.Targeted Car-Parrinello molecular dynamics: elucidating double proton transfer in formic acid dimer.Cleavage of RNA phosphodiester bonds by small molecular entities: a mechanistic insight.A QSPR Study for the Prediction of the pKa of N-Base Ligands and Formation Constant Kc of Bis(2,2′-bipyridine)Platinum(II)-N-Base Adducts Using Quantum Mechanically Derived Descriptors
P2860
Q24812647-308E93E1-92F5-434F-A5BA-395A8346737CQ30574062-43E83840-02D2-450D-9EAE-9220848F1F07Q34159924-16A75C62-550A-4C42-997B-B3A1AD8E7333Q34633103-88EB9167-181F-4AC9-AB83-265D30382A3FQ34801870-99E806F0-B872-4688-9BD0-BC9FF27A33FBQ35020704-1271DDF1-D260-446C-AA5F-44DD24683756Q35530080-FFBE84B8-55CE-44DE-89A3-A4EF93058E9FQ36694517-3D156BF6-640E-4C79-B304-3F49A3A84041Q36859587-616444E3-46F7-4A5D-9497-727D299AC435Q36859596-0E28E8DB-3DA7-4DBB-A50B-3E7D194E696EQ37127249-67018193-DDD2-485B-80B2-0226EC48B915Q38027057-B3F9B5D4-1793-4A3E-ABDD-B660C214AE60Q38187104-31E524CA-5F21-43B2-ACAD-0417924A973AQ41959334-1B115387-F956-46B8-95D7-3C219C46D295Q42434543-85D71DB3-72CC-4155-8FD0-E330F35487B4Q43009622-0DF5E33D-8C16-492E-887E-E684C7D04B8CQ45114970-D363DE5D-57EC-4F1C-97B9-C8C2F33EC96CQ46511981-A613F2D3-30DB-4599-8461-423FDE25B18DQ50088964-5FF61463-174D-4CBB-9071-6269E00F8EF9Q50098190-DBFF39DA-EC31-4721-8CB6-E8111ADFAF24Q53273073-813D5036-CD0C-416D-8169-17AAA11970ECQ58690110-0404810B-11AB-47D7-9975-1AEFF6DE7F1E
P2860
description
2002 nî lūn-bûn
@nan
2002年の論文
@ja
2002年学术文章
@wuu
2002年学术文章
@zh
2002年学术文章
@zh-cn
2002年学术文章
@zh-hans
2002年学术文章
@zh-my
2002年学术文章
@zh-sg
2002年學術文章
@yue
2002年學術文章
@zh-hant
name
Estimating pKa values for pentaoxyphosphoranes.
@en
Estimating pKa values for pentaoxyphosphoranes.
@nl
type
label
Estimating pKa values for pentaoxyphosphoranes.
@en
Estimating pKa values for pentaoxyphosphoranes.
@nl
prefLabel
Estimating pKa values for pentaoxyphosphoranes.
@en
Estimating pKa values for pentaoxyphosphoranes.
@nl
P2093
P356
P1476
Estimating pKa values for pentaoxyphosphoranes.
@en
P2093
P304
P356
10.1021/JA025779M
P407
P577
2002-06-01T00:00:00Z