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■検索結果 - 略語 : QM/MM

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検索語：QM/MM

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主な研究分野:

結果

略語: QM/MM

出現頻度: 2018

対応する展開形の数: 16

No.

展開形

主な研究分野

共起略語

PubMed/MEDLINE情報 (発表年, 題目)

quantum mechanics/molecular mechanics

(1946回)

Chemistry

化学

(1320回)

MD(372回)

DFT(143回)

QM(50回)

1994The hydration and solvent polarization effects of nucleotide bases.

quantum and molecular mechanics

(42回)

Chemistry

化学

(32回)

DFT(6回)

FEP(3回)

MD(3回)

2004Combined quantum and molecular mechanics (QM/MM).

QM and molecular mechanics

(7回)

Chemistry

化学

(4回)

QM(7回)

ALS(1回)

hyd(1回)

2008Peptide hydrolysis catalyzed by matrix metalloproteinase 2: a computational study.

quantum mechanical (QM) cluster, combined QM and molecular mechanics

(6回)

Chemistry

化学

(5回)

QM(6回)

MD(3回)

HFOH(2回)

2013Effect of Geometry Optimizations on QM-Cluster and QM/MM Studies of Reaction Energies in Proteins.

quantum mechanics/classical mechanics

(4回)

Chemistry

化学

(2回)

IMPase(1回)

MD(1回)

PYP(1回)

2012Insights into the role of magnesium triad in myo-inositol monophosphatase: metal mechanism, substrate binding, and lithium therapy.

quantum mechanical (QM) and MM

(2回)

Biochemistry

生化学, 生物化学

(1回)

MM(2回)

QM(2回)

FEP(1回)

2008Product specificity and mechanism of protein lysine methyltransferases: insights from the histone lysine methyltransferase SET8.

quantum mechanics combined with molecular mechanics

(2回)

Molecular Biology

分子生物学

(1回)

FMO(1回)

2015Photophysical deactivation pathways in adenine oligonucleotides.

quantum mechanics interfaced with molecular mechanics

(1回)

Chemistry

化学

(1回)

FMO(1回)

SAR(1回)

2012GAMESS as a free quantum-mechanical platform for drug research.

quantum-mechanical (QM) and mixed quantum/classical

(1回)

Chemistry

化学

(1回)

QM(1回)

2014Study of the redox properties of singlet and triplet Tris(2,2'-bipyridine)ruthenium(II) ([Ru(bpy)3]2+) in aqueous solution by full quantum and mixed quantum/classical molecular dynamics simulations.

quite important for the reaction mechanisms simulation

(1回)

Chemistry

化学

(1回)

AChE(1回)

DFPase(1回)

OP(1回)

2018Theoretical Studies Applied to the Evaluation of the DFPase Bioremediation Potential against Chemical Warfare Agents Intoxication.

quantum mechanical and AMBER molecular mechanical potential

(1回)

Chemistry

化学

(1回)

MM(1回)

QM(1回)

2005Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential.

quantum mechanical/mechanical molecular

量子力学的/分子力学的

(1回)

Chemistry

化学

(1回)

VIEs(1回)

2019Ionization and Electron Attachment for Nucleobases in Water.

quantum Monte Carlo (QMC) in combination with static point charges

(1回)

Chemistry

化学

(1回)

GFP(1回)

QMC(1回)

TDDFT(1回)

2015Chromophore-protein coupling beyond nonpolarizable models: understanding absorption in green fluorescent protein.

quantum mechanical (QM) and molecular mechanical (MM) approach

(1回)

Chemical Phenomena

(1回)

MM(1回)

QM(1回)

2018On the Difference Between Additive and Subtractive QM/MM Calculations.

QM and MM

(1回)

Chemical Phenomena

(1回)

LPMO(1回)

MM(1回)

QM(1回)

2017Multiscale Modelling of Lytic Polysaccharide Monooxygenases.

QM/MM-based EDA method, called GKS-EDA

(1回)

Chemistry

化学

(1回)

2024QM/MM-Based Energy Decomposition Analysis Method for Large Systems.