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There are 130484 results for: content related to: Comparative analysis of nucleotide translocation through protein nanopores using steered molecular dynamics and an adaptive biasing force

  1. Dynamic covalent bond from first principles: Diarylbibenzofuranone structural, electronic, and oxidation studies

    Journal of Computational Chemistry

    Gabriel R. Schleder, Adalberto Fazzio and Jeverson T. Arantes

    Version of Record online : 27 JUL 2017, DOI: 10.1002/jcc.24899

  2. Rigidity and flexibility in the tetrasaccharide linker of proteoglycans from atomic-resolution molecular simulation

    Journal of Computational Chemistry

    Volume 38, Issue 16, June 15, 2017, Pages: 1438–1446, Cathy Ng, Padmavathy Nandha Premnath and Olgun Guvench

    Version of Record online : 19 JAN 2017, DOI: 10.1002/jcc.24738

  3. Constructing a multidimensional free energy surface like a spider weaving a web

    Journal of Computational Chemistry

    Volume 38, Issue 27, October 15, 2017, Pages: 2298–2306, Changjun Chen

    Version of Record online : 18 JUL 2017, DOI: 10.1002/jcc.24881

  4. On-the-fly reconstruction of free-energy profiles using logarithmic mean-force dynamics

    Journal of Computational Chemistry

    Volume 34, Issue 16, 15 June 2013, Pages: 1375–1384, Tetsuya Morishita, Satoru G. Itoh, Hisashi Okumura and Masuhiro Mikami

    Version of Record online : 5 MAR 2013, DOI: 10.1002/jcc.23267

  5. Hybrid organic–inorganic CH3NH3PbI3 perovskite building blocks: Revealing ultra-strong hydrogen bonding and mulliken inner complexes and their implications in materials design

    Journal of Computational Chemistry

    Arpita Varadwaj, Pradeep R. Varadwaj and Koichi Yamashita

    Version of Record online : 18 OCT 2017, DOI: 10.1002/jcc.25073

  6. Is the DPT tautomerization of the long A·G Watson–Crick DNA base mispair a source of the adenine and guanine mutagenic tautomers? A QM and QTAIM response to the biologically important question

    Journal of Computational Chemistry

    Volume 35, Issue 6, 5 March 2014, Pages: 451–466, Ol'ha O. Brovarets', Roman O. Zhurakivsky and Dmytro M. Hovorun

    Version of Record online : 30 DEC 2013, DOI: 10.1002/jcc.23515

  7. Reparameterizations of the χ Torsion and Lennard-Jones σ Parameters Improve the Conformational Characteristics of Modified Uridines

    Journal of Computational Chemistry

    Volume 37, Issue 17, June 30, 2016, Pages: 1576–1588, Indrajit Deb, Rupak Pal, Joanna Sarzynska and Ansuman Lahiri

    Version of Record online : 30 MAR 2016, DOI: 10.1002/jcc.24374

  8. Libra: An open-Source “methodology discovery” library for quantum and classical dynamics simulations

    Journal of Computational Chemistry

    Volume 37, Issue 17, June 30, 2016, Pages: 1626–1649, Alexey V. Akimov

    Version of Record online : 26 MAR 2016, DOI: 10.1002/jcc.24367

  9. State-specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2, and N2

    Journal of Computational Chemistry

    Volume 36, Issue 12, May 5, 2015, Pages: 907–925, Sudip Chattopadhyay, Rajat K. Chaudhuri and Uttam Sinha Mahapatra

    Version of Record online : 5 MAR 2015, DOI: 10.1002/jcc.23873

  10. Automating the legal Reasoning Process: A Computer That Uses Regulations and Statutes to Draft Legal Documents

    Law & Social Inquiry

    Volume 4, Issue 1, January 1979, Pages: 1–81, James A. Sprowl

    Version of Record online : 28 JUL 2006, DOI: 10.1111/j.1747-4469.1979.tb00850.x

  11. Relativistic state-specific multireference perturbation theory incorporating improved virtual orbitals: Application to the ground state single-bond dissociation

    Journal of Computational Chemistry

    Volume 36, Issue 26, October 5, 2015, Pages: 1954–1972, Anirban Ghosh, Rajat K. Chaudhuri, Sudip Chattopadhyay and Uttam Sinha Mahapatra

    Version of Record online : 13 AUG 2015, DOI: 10.1002/jcc.24037

  12. Ab initio path-integral calculations of kinetic and equilibrium isotope effects on base-catalyzed RNA transphosphorylation models

    Journal of Computational Chemistry

    Volume 35, Issue 17, 30 June 2014, Pages: 1302–1316, Kin-Yiu Wong, Yuqing Xu and Darrin M. York

    Version of Record online : 20 MAY 2014, DOI: 10.1002/jcc.23628

  13. Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment

    Journal of Computational Chemistry

    Volume 34, Issue 20, 30 July 2013, Pages: 1759–1774, Neil Qiang Su, Igor Ying Zhang and Xin Xu

    Version of Record online : 16 MAY 2013, DOI: 10.1002/jcc.23312

  14. Improving B3LYP heats of formation with three-dimensional molecular descriptors

    Journal of Computational Chemistry

    Volume 37, Issue 13, May 15, 2016, Pages: 1175–1190, Yuwei Zhou, Jianming Wu and Xin Xu

    Version of Record online : 16 FEB 2016, DOI: 10.1002/jcc.24308

  15. Enhanced conformational sampling method for proteins based on the TaBoo SeArch algorithm: Application to the folding of a mini-protein, chignolin

    Journal of Computational Chemistry

    Volume 36, Issue 10, April 15, 2015, Pages: 763–772, Ryuhei Harada, Yu Takano and Yasuteru Shigeta

    Version of Record online : 18 FEB 2015, DOI: 10.1002/jcc.23854

  16. Enzymatic Hydrolysis of Wheat Arabinoxylan by a Recombinant “Minimal” Enzyme Cocktail Containing β-Xylosidase and Novel endo-1,4-β-Xylanase and α-l-Arabinofuranosidase Activities

    Biotechnology Progress

    Volume 23, Issue 1, 2007, Pages: 100–107, Hanne R. Sørensen, Sven Pedersen, Christel T. Jørgensen and Anne S. Meyer

    Version of Record online : 5 SEP 2008, DOI: 10.1021/bp0601701

  17. A comprehensive DFT investigation of bulk and low-index surfaces of ZrO2 polymorphs

    Journal of Computational Chemistry

    Volume 36, Issue 1, January 5, 2015, Pages: 9–21, Chiara Ricca, Armelle Ringuedé, Michel Cassir, Carlo Adamo and Frederic Labat

    Version of Record online : 21 OCT 2014, DOI: 10.1002/jcc.23761

  18. You have free access to this content
    Functional roles of H98 and W99 and β2α2 loop dynamics in the α-l-arabinofuranosidase from Thermobacillus xylanilyticus

    The FEBS Journal

    Volume 279, Issue 19, October 2012, Pages: 3598–3611, Faten Arab-Jaziri, Bastien Bissaro, Sophie Barbe, Olivier Saurel, Hélène Débat, Claire Dumon, Virginie Gervais, Alain Milon, Isabelle André, Régis Fauré and Michael J. O’Donohue

    Version of Record online : 31 AUG 2012, DOI: 10.1111/j.1742-4658.2012.08720.x

  19. You have full text access to this OnlineOpen article
    Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential

    Journal of Computational Chemistry

    Volume 35, Issue 16, 15 June 2014, Pages: 1165–1198, Chérif F. Matta

    Version of Record online : 28 APR 2014, DOI: 10.1002/jcc.23608

  20. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

    Journal of Computational Chemistry

    Volume 37, Issue 5, February 15, 2016, Pages: 506–541, Francesco Aquilante, Jochen Autschbach, Rebecca K. Carlson, Liviu F. Chibotaru, Mickaël G. Delcey, Luca De Vico, Ignacio Fdez. Galván, Nicolas Ferré, Luis Manuel Frutos, Laura Gagliardi, Marco Garavelli, Angelo Giussani, Chad E. Hoyer, Giovanni Li Manni, Hans Lischka, Dongxia Ma, Per Åke Malmqvist, Thomas Müller, Artur Nenov, Massimo Olivucci, Thomas Bondo Pedersen, Daoling Peng, Felix Plasser, Ben Pritchard, Markus Reiher, Ivan Rivalta, Igor Schapiro, Javier Segarra-Martí, Michael Stenrup, Donald G. Truhlar, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Victor P. Vysotskiy, Oliver Weingart, Felipe Zapata and Roland Lindh

    Version of Record online : 12 NOV 2015, DOI: 10.1002/jcc.24221