Volume 17, Issue 6

Search all Journal of Molecular Modeling articles

June 2011

31 articles in this issue

Electronic structure and conformational properties of 1H-indole-3-acetic acid
María C. Pérez Schmit
Alicia H. Jubert
Rosana M. Lobayan
Original Paper 13 August 2010 Pages: 1227 - 1239
Experimental and computational studies indicate the mutation of Glu12 to increase the thermostability of oligomeric protease from Pyrococcus horikoshii
Dongling Zhan
Weiwei Han
Yan Feng
Original Paper 15 August 2010 Pages: 1241 - 1249
Mechanistic investigation of the base-promoted cycloselenoetherification of pent-4-en-1-ol
Marina D. Rvovic
Vera M. Divac
Zorica M. Bugarčić
Original Paper 15 August 2010 Pages: 1251 - 1257
Identification of ligand binding site on RXRγ using molecular docking and dynamics methods
Peng Zhao
Qing-hua Liao
Jing Wei
Original Paper 26 August 2010 Pages: 1259 - 1265
A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration?
Daniela Josa
Angeles Peña-Gallego
Enrique M. Cabaleiro-Lago
Original Paper 02 September 2010 Pages: 1267 - 1272
A PM6 study of Rhodopseudomonas Acidophila light harvesting center II B800 bacteriochlorophylls in representative protein environment
Sina Türeli
Tereza Varnalı
Original Paper 04 September 2010 Pages: 1273 - 1281
Comparative analysis of receptor binding by chicken and human interleukin-1β
Chao-Sheng Cheng
Wen-Shiang Lu
Hsien-Sheng Yin
Original Paper 05 September 2010 Pages: 1283 - 1294
Aromaticity balance, π-electron cooperativity and H-bonding properties in tautomerism of salicylideneaniline: the quantum theory of atoms in molecules (QTAIM) approach
Hasan Karabıyık
Resul Sevinçek
Muhittin Aygün
Original Paper 05 September 2010 Pages: 1295 - 1309
Aromaticity in cyanuric acid
Liliana Pérez-Manríquez
Armando Cabrera
Roberto Salcedo
Original Paper Open access 07 September 2010 Pages: 1311 - 1315
Theoretical studies on sulfanilamide and derivatives with antibacterial activity: conformational and electronic analysis
Esteban G. Vega-Hissi
Matías F. Andrada
Francisco Tomás-Vert
Original Paper 07 September 2010 Pages: 1317 - 1323
Preference for bridging versus terminal ligands in magnesium dimers
Hadi Lioe
Jonathan M. White
Richard A. J. O’Hair
Original Paper 07 September 2010 Pages: 1325 - 1334
Kinetically stable high-energy isomers of C₁₄H₁₂ and C₁₂H₁₀N₂ derived from cis-stilbene and cis-azobenzene
Jon Baker
Krzysztof Wolinski
Original Paper Open access 14 September 2010 Pages: 1335 - 1342
Singular value decomposition analysis of the torsional angles of dopamine reuptake inhibitor GBR 12909 analogs: effect of force field and charges
Deepangi Pandit
Anna Fiorentino
Carol A. Venanzi
Original Paper 14 September 2010 Pages: 1343 - 1351
Structural analysis of natural killer cell receptor protein 1 (NKR-P1) extracellular domains suggests a conserved long loop region involved in ligand specificity
Žofie Sovová
Vladimír Kopecký Jr.
Rüdiger Ettrich
Original Paper 14 September 2010 Pages: 1353 - 1370
Electronic structure and PCA analysis of covalent and non-covalent acetylcholinesterase inhibitors
Érica Cristina Moreno Nascimento
João B. L. Martins
Original Paper 14 September 2010 Pages: 1371 - 1379
Theoretical studies and vibrational spectra of 1H-indole-3-acetic acid. Exploratory conformational analysis of dimeric species
Rosana Maria Lobayan
María Celia Pérez Schmit
Arturo Vitale
Original Paper 14 September 2010 Pages: 1381 - 1392
How many hydrogen-bonded α-turns are possible?
Anette Schreiber
Peter Schramm
Hans-Jörg Hofmann
Original Paper 15 September 2010 Pages: 1393 - 1400
Docking of the alkaloid geissospermine into acetylcholinesterase: a natural scaffold targeting the treatment of Alzheimer’s disease
Jocley Queiroz Araújo
Josélia Alencar Lima
Magaly Girão Albuquerque
Original Paper 16 September 2010 Pages: 1401 - 1412
A comparative study of one- and two-photon absorption properties of pyrene and perylene diimide derivatives
Xiao-Ting Liu
Yang Zhao
Ji-Kang Feng
Original Paper 16 September 2010 Pages: 1413 - 1425
Sigma- and pi- electron structure of aza-azoles
Tadeusz M. Krygowski
Wojciech P. Oziminski
Christopher A. Ramsden
Original Paper 17 September 2010 Pages: 1427 - 1433
Hybridization-displaced charges for amino-acids: a new model using two point charges per atom along with bond-center charges
Neha Agnihotri
P. C. Mishra
Original Paper 19 September 2010 Pages: 1435 - 1444
The binding properties of the H5N1 influenza virus neuraminidase as inferred from molecular modeling
Michal Raab
Igor Tvaroška
Original Paper 19 September 2010 Pages: 1445 - 1456
Molecular dynamics study of solvation effect on diffusivity changes of DNA fragments
Kentaro Doi
Takamasa Uemura
Satoyuki Kawano
Original Paper 19 September 2010 Pages: 1457 - 1465
Arginine interactions with anatase TiO₂ (100) surface and the perturbation of ⁴⁹Ti NMR chemical shifts – a DFT investigation: relevance to Renu-Seeram bio solar cell
Rainer Koch
Andrew S. Lipton
Venkatesan Renugopalakrishnan
Original Paper Open access 21 September 2010 Pages: 1467 - 1472
Integrating computational and mixture-based screening of combinatorial libraries
Austin B. Yongye
Clemencia Pinilla
Karina Martínez-Mayorga
Original Paper 21 September 2010 Pages: 1473 - 1482
Rational questing for potential novel inhibitors of FabK from Streptococcus pneumoniae by combining FMO calculation, CoMFA 3D-QSAR modeling and virtual screening
Qingye Zhang
Chan Yu
Ziniu Yu
Original Paper 23 September 2010 Pages: 1483 - 1492
Simulation on the structure of pig liver esterase
Daniel Hasenpusch
Uwe T. Bornscheuer
Walter Langel
Original Paper 24 September 2010 Pages: 1493 - 1506
Theoretical studies on nitrogen rich energetic azoles
Vikas Dasharath Ghule
Radhakrishnan Sarangapani
Surya P. Tewari
Original Paper 25 September 2010 Pages: 1507 - 1515
Calculation of multicenter electric field gradient integrals over Slater-type orbitals using unsymmetrical one-range addition theorems
Israfil I. Guseinov
Nurşen Seçkin Görgün
Original Paper 25 September 2010 Pages: 1517 - 1524
On the molecular mechanisms of the acid-induced dissociation of hydroxy-apatite in water
Oliver Hochrein
Dirk Zahn
Original Paper 01 October 2010 Pages: 1525 - 1528
Erratum to: Structure and dynamics of the influenza A M2 Channel: a comparison of three structures
Hadas Leonov
Isaiah T. Arkin
Erratum 01 September 2010 Pages: 1529 - 1529

Volume 17, Issue 6

Electronic structure and conformational properties of 1H-indole-3-acetic acid

Experimental and computational studies indicate the mutation of Glu12 to increase the thermostability of oligomeric protease from Pyrococcus horikoshii

Mechanistic investigation of the base-promoted cycloselenoetherification of pent-4-en-1-ol

Identification of ligand binding site on RXRγ using molecular docking and dynamics methods

A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration?

A PM6 study of Rhodopseudomonas Acidophila light harvesting center II B800 bacteriochlorophylls in representative protein environment

Comparative analysis of receptor binding by chicken and human interleukin-1β

Aromaticity balance, π-electron cooperativity and H-bonding properties in tautomerism of salicylideneaniline: the quantum theory of atoms in molecules (QTAIM) approach

Aromaticity in cyanuric acid

Theoretical studies on sulfanilamide and derivatives with antibacterial activity: conformational and electronic analysis

Preference for bridging versus terminal ligands in magnesium dimers

Kinetically stable high-energy isomers of C₁₄H₁₂ and C₁₂H₁₀N₂ derived from cis-stilbene and cis-azobenzene

Singular value decomposition analysis of the torsional angles of dopamine reuptake inhibitor GBR 12909 analogs: effect of force field and charges

Structural analysis of natural killer cell receptor protein 1 (NKR-P1) extracellular domains suggests a conserved long loop region involved in ligand specificity

Electronic structure and PCA analysis of covalent and non-covalent acetylcholinesterase inhibitors

Theoretical studies and vibrational spectra of 1H-indole-3-acetic acid. Exploratory conformational analysis of dimeric species

How many hydrogen-bonded α-turns are possible?

Docking of the alkaloid geissospermine into acetylcholinesterase: a natural scaffold targeting the treatment of Alzheimer’s disease

A comparative study of one- and two-photon absorption properties of pyrene and perylene diimide derivatives

Sigma- and pi- electron structure of aza-azoles

Hybridization-displaced charges for amino-acids: a new model using two point charges per atom along with bond-center charges

The binding properties of the H5N1 influenza virus neuraminidase as inferred from molecular modeling

Molecular dynamics study of solvation effect on diffusivity changes of DNA fragments

Arginine interactions with anatase TiO₂ (100) surface and the perturbation of ⁴⁹Ti NMR chemical shifts – a DFT investigation: relevance to Renu-Seeram bio solar cell

Integrating computational and mixture-based screening of combinatorial libraries

Rational questing for potential novel inhibitors of FabK from Streptococcus pneumoniae by combining FMO calculation, CoMFA 3D-QSAR modeling and virtual screening

Simulation on the structure of pig liver esterase

Theoretical studies on nitrogen rich energetic azoles

Calculation of multicenter electric field gradient integrals over Slater-type orbitals using unsymmetrical one-range addition theorems

On the molecular mechanisms of the acid-induced dissociation of hydroxy-apatite in water

Erratum to: Structure and dynamics of the influenza A M2 Channel: a comparison of three structures

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