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Abbreviation : MEPs
Long Form : molecular electrostatic potentials
No. Year Title Co-occurring Abbreviation
2020 A highly sensitive sensor based on a computer-designed magnetic molecularly imprinted membrane for the determination of acetaminophen. AP, CPE, MMIP
2020 Further Approaches in the Design of Antitumor Agents with Response to Cell Resistance: Looking toward Aza Crown Ether-dtc Complexes. ---
2019 alpha-methylation and alpha-fluorination electronic effects on the regioselectivity of carbonyl groups of uracil by H and triel bonds in the interaction of U, T and 5FU with HCl and TrH3 (Tr= B, Al). 5-FU, NBO
2018 Interaction of Non-polarizable Cations with Azaborine Isomers and Their Mono-Substituted Derivatives: Position, Induction, and Non-Classical Effects Matter. IQA, SAPT
2015 An ab initio study on tunability of sigma-hole interactions in XHS:PH2Y and XH2P:SHY complexes (X = F, Cl, Br; Y = H, OH, OCH3, CH3, C2H5, and NH2). ---
2014 The synthesis, characterization and theoretical study on nicotinic acid [1-(2,3-dihydroxyphenyl)methylidene]hydrazide. CSGT, GIAO, HF, IGAIM, NBO, NLO
2013 A SAR and QSAR study of new artemisinin compounds with antimalarial activity. HE
2013 Aqueous solvent effects on the conformational space of tryptamine. Structural and electronic analysis. NBO
2012 Molecular electrostatic potentials of DNA base-base pairing and mispairing. ---
10  2012 Structural and electronic properties of Z isomers of (4alpha→6,2alpha→O→1)-phenylflavans substituted with R = H, OH and OCH₃ calculated in aqueous solution with PCM solvation model. NBO, PCM
11  2012 Structural significance of hypermodified nucleic acid base hydroxywybutine (OHyW) which occur at 37th position in the anticodon loop of yeast tRNA(Phe). MD, MMFF, Phe, SASA
12  2011 A study on quantum chemical calculations of 3-, 4-nitrobenzaldehyde oximes. HF, HOMO, LUMO, MEP
13  2011 Electronic structure and conformational properties of 1H-indole-3-acetic acid. IAA, NBO
14  2010 New small-size peptides possessing antifungal activity. ---
15  2009 Conformational and electronic (AIM/NBO) study of unsubstituted A-type dimeric proanthocyanidin. NBO
16  2009 Partition coefficient and molecular flexibility: the concept of lipophilicity space. ASA, MIFs, PSA, SAS
17  2003 A molecular modeling study of inhibitors of nuclear factor kappa-B (p50)--DNA binding. DBR, GOLD, LTR, NF-kappaB
18  2002 Structure-actvity relationship of nitric oxide synthase inhibitors: a theoretical approach. NO, NO
19  2001 Molecular electrostatic potentials as input for the alignment of HIV-1 integrase inhibitors in 3D QSAR. CoMSIA, HIV-1
20  2000 Correlating the molecular electrostatic potentials of some organic peroxides with their antimalarial activities. ---
21  1999 Molecular modeling study of diltiazem mimics at L-type calcium channels. BZ
22  1996 Different electrostatic descriptors in comparative molecular field analysis: A comparison of molecular electrostatic and coulomb potentials. CoMFA, MPA
23  1995 A predictive substrate model for rat glutathione S-transferase 4-4. GST 4-4
24  1994 A new model for the agonistic binding site on the histamine H2-receptor: the catalytic triad in serine proteases as a model for the binding site of histamine H2-receptor agonists. ---
25  1993 Analysis of molecular recognition: steric electrostatic and hydrophobic complementarity. ---
26  1992 A predictive model for substrates of cytochrome P450-debrisoquine (2D6). ---
27  1990 Electrostatic requirements for high benzodiazepine receptor affinity among betacarboline-3-carboxylic acid derivatives. ---
28  1987 Molecular determinants for recognition of triazole and tetrazole analogs of histamine at H2-receptors. EATRI