131 related articles for article (PubMed ID: 26976657)
1. Electrostatic potentials and average electron densities of bioisosteres in methylsquarate and acetic acid.
Arabi AA; Matta CF
Future Med Chem; 2016; 8(4):361-71. PubMed ID: 26976657
[TBL] [Abstract][Full Text] [Related]
2. Routes to drug design via bioisosterism of carboxyl and sulfonamide groups.
Arabi AA
Future Med Chem; 2017 Dec; 9(18):2167-2180. PubMed ID: 29120240
[TBL] [Abstract][Full Text] [Related]
3. Atomic and molecular properties of nonclassical bioisosteric replacements of the carboxylic acid group.
Arabi AA
Future Med Chem; 2020 Jun; 12(12):1111-1120. PubMed ID: 32400198
[No Abstract] [Full Text] [Related]
4. The bioisosteric similarity of the tetrazole and carboxylate anions: clues from the topologies of the electrostatic potential and of the electron density.
Matta CF; Arabi AA; Weaver DF
Eur J Med Chem; 2010 May; 45(5):1868-72. PubMed ID: 20133027
[TBL] [Abstract][Full Text] [Related]
5. Molecular structure, tautomeric stability, protonation and deprotonation effects, vibrational, NMR and NBO analyses of 2,4-Dioxoimidazolidine-5-acetic acid (DOIAA) by quantum chemical calculations.
Sridevi C; Velraj G
Spectrochim Acta A Mol Biomol Spectrosc; 2014; 121():533-43. PubMed ID: 24291430
[TBL] [Abstract][Full Text] [Related]
6. Average Electron Density: A Quantitative Tool for Evaluating Non-Classical Bioisosteres of Amides.
Osman AM; Arabi AA
ACS Omega; 2024 Mar; 9(11):13172-13182. PubMed ID: 38524460
[TBL] [Abstract][Full Text] [Related]
7. On contribution of known atomic partial charges of protein backbone in electrostatic potential density maps.
Wang J
Protein Sci; 2017 Jun; 26(6):1098-1104. PubMed ID: 28370507
[TBL] [Abstract][Full Text] [Related]
8. Quantum and Classical Evaluations of Carboxylic Acid Bioisosteres: From Capped Moieties to a Drug Molecule.
Osman AMA; Arabi AA
ACS Omega; 2023 Jan; 8(1):588-598. PubMed ID: 36643455
[TBL] [Abstract][Full Text] [Related]
9. Pathways of ligand clearance in acetylcholinesterase by multiple copy sampling.
Van Belle D; De Maria L; Iurcu G; Wodak SJ
J Mol Biol; 2000 May; 298(4):705-26. PubMed ID: 10788331
[TBL] [Abstract][Full Text] [Related]
10. Influence of ring size on the strength of carbon bonding complexes between anions and perfluorocycloalkanes.
Bauzá A; Mooibroek TJ; Frontera A
Phys Chem Chem Phys; 2014 Sep; 16(36):19192-7. PubMed ID: 25005519
[TBL] [Abstract][Full Text] [Related]
11. Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential.
Wang B; Truhlar DG
J Chem Theory Comput; 2012 Jun; 8(6):1989-98. PubMed ID: 26593833
[TBL] [Abstract][Full Text] [Related]
12. Charge-density distribution and electrostatic flexibility of ZIF-8 based on high-resolution X-ray diffraction data and periodic calculations.
Novaković SB; Bogdanović GA; Heering C; Makhloufi G; Francuski D; Janiak C
Inorg Chem; 2015 Mar; 54(6):2660-70. PubMed ID: 25706331
[TBL] [Abstract][Full Text] [Related]
13. Toward a new approach for determination of solute's charge distribution to analyze interatomic electrostatic interactions in quantum mechanical/molecular mechanical simulations.
Yamada K; Koyano Y; Okamoto T; Asada T; Koga N; Nagaoka M
J Comput Chem; 2011 Nov; 32(14):3092-104. PubMed ID: 21815177
[TBL] [Abstract][Full Text] [Related]
14. Atomic dipole polarization in charge-transfer complexes with halogen bonding.
Bartashevich EV; Tsirelson VG
Phys Chem Chem Phys; 2013 Feb; 15(7):2530-8. PubMed ID: 23322002
[TBL] [Abstract][Full Text] [Related]
15. Empirical and accurate method for the three-dimensional electrostatic potential (EM-ESP) of biomolecules.
Du QS; Wang CH; Wang YT; Huang RB
J Phys Chem B; 2010 Apr; 114(12):4351-7. PubMed ID: 20210294
[TBL] [Abstract][Full Text] [Related]
16. Conformational and substitution effects on the electron distribution in a series of anthocyanidins.
Estévez L; Mosquera RA
J Phys Chem A; 2009 Sep; 113(36):9908-19. PubMed ID: 19685919
[TBL] [Abstract][Full Text] [Related]
17. Protein C-GeM: A Coarse-Grained Electron Model for Fast and Accurate Protein Electrostatics Prediction.
Guan X; Leven I; Heidar-Zadeh F; Head-Gordon T
J Chem Inf Model; 2021 Sep; 61(9):4357-4369. PubMed ID: 34490776
[TBL] [Abstract][Full Text] [Related]
18. Quantum molecular modeling of glycyl-adenylate.
Adrian-Scotto M; Vasilescu D
J Biomol Struct Dyn; 2008 Jun; 25(6):697-708. PubMed ID: 18399703
[TBL] [Abstract][Full Text] [Related]
19. Electronic structure calculations in arbitrary electrostatic environments.
Watson MA; Rappoport D; Lee EM; Olivares-Amaya R; Aspuru-Guzik A
J Chem Phys; 2012 Jan; 136(2):024101. PubMed ID: 22260558
[TBL] [Abstract][Full Text] [Related]
20. Computational reference data for the photochemistry of cyclobutane pyrimidine dimers.
Barbatti M
Chemphyschem; 2014 Oct; 15(15):3342-54. PubMed ID: 25044616
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]