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Abbreviation : QM/MM
Long Form : quantum and molecular mechanics
No. Year Title Co-occurring Abbreviation
2020 Excited-state electronic structure of molecules using many-body Green's functions: Quasiparticles and electron-hole excitations with VOTCA-XTP. BSE
2020 Theoretical Investigation of Dissolution and Decomposition Mechanisms of a Cellulose Fiber in Ionic Liquids. IL, MD
2019 Analytic QM/MM atomic charge derivatives avoiding the scaling of coupled perturbed equations with the MM subsystem size. ESPF
2019 Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5. hybrid-DFT, MTH
2019 Enzymatic Preparation of 2'-5',3'-5'-Cyclic Dinucleotides, Their Binding Properties to Stimulator of Interferon Genes Adaptor Protein, and Structure/Activity Correlations. 2'3'CDNs, cGAS, IkappaB, IRF3, NF-kappaB, NTP, PBMCs, TBK1
2019 Examining Product Specificity in Protein Arginine Methyltransferase 7 (PRMT7) Using Quantum and Molecular Mechanical Simulations. AdoMet, MMA, PRMT7
2019 Role of charge transfer states into the formation of cyclobutane pyrimidine dimers in DNA. CPD
2018 Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models. ---
2018 How abasic sites impact hole transfer dynamics in GC-rich DNA sequences. HT
10  2017 Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach. MM
11  2016 A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water. AGs, DFT, IR, LJ, MD, NMA, PMM
12  2015 Influences of Conjugation Extent on the Aggregation-Induced Emission Quantum Efficiency in Silole Derivatives: A Computational Study. ---
13  2014 Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. ---
14  2014 Quantum and Molecular Mechanical (QM/MM) Monte Carlo Techniques for Modeling Condensed-Phase Reactions. DFT, PMF, SQM
15  2014 Simulating chemical reactions in ionic liquids using QM/MM methodology. ---
16  2012 Structural and spectroscopic properties of the peroxodiferric intermediate of Ricinus communis soluble Delta9 desaturase. CD, DFT, DFT, TD-DFT
17  2012 Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives. ---
18  2011 Base-catalyzed peptide hydrolysis is insensitive to mechanical stress. ---
19  2011 The specific vibrational modes of GTP in solution and bound to Ras: a detailed theoretical analysis by QM/MM simulations. GTP
20  2010 Advances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions. DFT, FAAH, FEP, MC, PMF
21  2009 Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids. BMIM, RMIM
22  2008 Catalytic mechanism and performance of computationally designed enzymes for Kemp elimination. FEP, MC
23  2008 Protonation of the proximal histidine ligand in heme peroxidases. ---
24  2007 A quantum mechanical investigation of possible mechanisms for the nucleotidyl transfer reaction catalyzed by DNA polymerase beta. pol beta, QM
25  2006 Elucidation of hydrolysis mechanisms for fatty acid amide hydrolase and its Lys142Ala variant via QM/MM simulations. FAAH
26  2006 Modeling of ligation-induced helix/loop displacements in myoglobin: toward an understanding of hemoglobin allostery. Mb
27  2006 Silicon radicals in silicon oxynitride: a theoretical ESR study. DFT
28  2005 A combined quantum and molecular mechanical study of the O2 reductive cleavage in the catalytic cycle of multicopper oxidases. ---
29  2005 Macrophomate synthase: QM/MM simulations address the Diels-Alder versus Michael-Aldol reaction mechanism. FEP, MPS, TS
30  2004 Combined quantum and molecular mechanics (QM/MM). ---