Journal of Chemical Theory and Computation, 1549-9618

Tidskrift

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  1. 2020
  2. Phosphorylation of a Disordered Peptide - Structural Effects and Force Field Inconsistencies

    Ellen Rieloff & Marie Skepö, 2020 mar 10, I : Journal of Chemical Theory and Computation. 16, 3, s. 1924-1935 12 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  3. What Is the Structure of the E4 Intermediate in Nitrogenase?

    Lili Cao & Ulf Ryde, 2020 jan 31, I : Journal of Chemical Theory and Computation. 16, s. 1936−1952

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  4. The ANO-R Basis Set

    J. Patrick Zobel, Per Olof Widmark & Valera Veryazov, 2020 jan 14, I : Journal of Chemical Theory and Computation. 16, 1, s. 278-294 17 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  5. Generalized Moment Correction for Long-Ranged Electrostatics

    Björn Stenqvist, Vidar Aspelin & Mikael Lund, 2020, I : Journal of Chemical Theory and Computation. 16, 6, s. 3737-3745 9 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  6. 2019
  7. Local Grand Canonical Monte Carlo Simulation Method for Confined Fluids

    Phuong Vo, Hongduo Lu, Ke Ma, Jan Forsman & Clifford E. Woodward, 2019 dec 10, I : Journal of Chemical Theory and Computation. 15, 12, s. 6944-6957 14 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  8. OpenMolcas: From Source Code to Insight

    Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi, Celestino Angeli, Francesco Aquilante, Jochen Autschbach, Jie J. Bao, Sergey I. Bokarev, Nikolay A. Bogdanov, Rebecca K. Carlson, Liviu F. Chibotaru, Joel Creutzberg, Nike Dattani, Mickaël G. Delcey, Sijia S. Dong, Andreas Dreuw, Leon Freitag, Luis Manuel Frutos, Laura Gagliardi, Frédéric Gendron & 43 andra, Angelo Giussani, Leticia González, Gilbert Grell, Meiyuan Guo, Chad E. Hoyer, Marcus Johansson, Sebastian Keller, Stefan Knecht, Goran Kovačević, Erik Källman, Giovanni Li Manni, Marcus Lundberg, Yingjin Ma, Sebastian Mai, João Pedro Malhado, Per Åke Malmqvist, Philipp Marquetand, Stefanie A. Mewes, Jesper Norell, Massimo Olivucci, Markus Oppel, Quan Manh Phung, Kristine Pierloot, Felix Plasser, Markus Reiher, Andrew M. Sand, Igor Schapiro, Prachi Sharma, Christopher J. Stein, Lasse Kragh Sørensen, Donald G. Truhlar, Mihkel Ugandi, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Oskar Weser, Tomasz A. Wesołowski, Per Olof Widmark, Sebastian Wouters, Alexander Zech, J. Patrick Zobel & Roland Lindh, 2019 jan 1, I : Journal of Chemical Theory and Computation. 15, 11, s. 5925-5964

    Forskningsoutput: TidskriftsbidragÖversiktsartikel

  9. Host-Guest Relative Binding Affinities at Density-Functional Theory Level from Semiempirical Molecular Dynamics Simulations

    Meiting Wang, Ye Mei & Ulf Ryde, 2019, I : Journal of Chemical Theory and Computation. 15, 4, s. 2659-2671

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  10. Temperature Dependence of Intrinsically Disordered Proteins in Simulations: What are We Missing?

    S. Jephthah, L. Staby, B. B. Kragelund & M. Skepö, 2019, I : Journal of Chemical Theory and Computation. 15, 4, s. 2672-2683 12 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  11. 2018
  12. Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations

    Meiting Wang, Ye Mei & Ulf Ryde, 2018 okt 26, I : Journal of Chemical Theory and Computation. 14, s. 6613 6622 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  13. Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations

    Ulf Ryde, Martin Olsson & Casper Steinmann, 2018 maj 17, I : Journal of Chemical Theory and Computation. 14, s. 3228 3237 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  14. 2017
  15. How Many Conformations Need to Be Sampled to Obtain Converged QM/MM Energies? the Curse of Exponential Averaging

    Ulf Ryde, 2017 nov 14, I : Journal of Chemical Theory and Computation. 13, 11, s. 5745-5752 8 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  16. Relativistic Polarizable Embedding

    Erik Donovan Hedegård, Radovan Bast, Jacob Kongsted, Jógvan Magnus Haugaard Olsen & Hans Jørgen Aagaard Jensen, 2017 jun 13, I : Journal of Chemical Theory and Computation. 13, 6, s. 2870-2880 11 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  17. Comparison of QM/MM Methods To Obtain Ligand-Binding Free Energies

    Martin A. Olsson & Ulf Ryde, 2017 maj 9, I : Journal of Chemical Theory and Computation. 13, 5, s. 2245-2253 9 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  18. Optimized long-range corrected density functionals for electronic and optical properties of bare and ligated CdSe quantum dots

    O. S. Bokareva, M. F. Shibl, Mohammed J. Al-Marri, T. Pullerits & O Kühn, 2017, I : Journal of Chemical Theory and Computation. 13, 1, s. 110-116 7 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  19. 2016
  20. Does the DFT Self-Interaction Error Affect Energies Calculated in Proteins with Large QM Systems?

    Adam Fouda & Ulf Ryde, 2016 nov 8, I : Journal of Chemical Theory and Computation. 12, 11, s. 5667-5679 13 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  21. Method for Slater-Type Density Fitting for Intermolecular Electrostatic Interactions with Charge Overlap. I. the Model

    Anders Öhrn, Jose M. Hermida-Ramon & Gunnar Karlström, 2016 maj 10, I : Journal of Chemical Theory and Computation. 12, 5, s. 2298-2311 14 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  22. Optimal Displacement Parameters in Monte Carlo Simulations

    Pascal Hebbeker, Per Linse & Stefanie Schneider, 2016 apr 12, I : Journal of Chemical Theory and Computation. 12, 4, s. 1459-1465 7 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  23. Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory

    Steven Vancoillie, Per-Åke Malmqvist & Valera Veryazov, 2016, I : Journal of Chemical Theory and Computation. 12, 4, s. 1647–1655

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  24. 2015
  25. Evaluating Force Fields for the Computational Prediction of Ionized Arginine and Lysine Side-Chains Partitioning into Lipid Bilayers and Octanol

    Delin Sun, Jan Forsman & Clifford E. Woodward, 2015, I : Journal of Chemical Theory and Computation. 11, 4, s. 1775-1791

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  26. Molecular Dynamics Simulations and Neutron Reflectivity as an Effective Approach To Characterize Biological Membranes and Related Macromolecular Assemblies

    L. Darre, J. Iglesias-Fernandez, A. Kohlmeyer, Hanna Wacklin & C. Domene, 2015, I : Journal of Chemical Theory and Computation. 11, 10, s. 4875-4884

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  27. Molecular Dynamics Simulations of Intrinsically Disordered Proteins: Force Field Evaluation and Comparison with Experiment

    Joao Henriques, Carolina Cragnell & Marie Skepö, 2015, I : Journal of Chemical Theory and Computation. 11, 7, s. 3420-3431

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  28. 2014
  29. Conformational Entropies and Order Parameters: Convergence, Reproducibility, and Transferability

    Samuel Genheden, Mikael Akke & Ulf Ryde, 2014, I : Journal of Chemical Theory and Computation. 10, 1, s. 432-438

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  30. Robust Estimation of Diffusion-Optimized Ensembles for Enhanced Sampling

    Pengfei Tian, Sigurdur Jonsson, Jesper Ferkinghoff-Borg, Sergi V. Krivov, Kresten Lindorff-Larsen, Anders Irbäck & Wouter Boomsma, 2014, I : Journal of Chemical Theory and Computation. 10, 2, s. 543-553

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  31. 2013
  32. Accurate reaction energies in proteins obtained by combining QM/MM and large QM calculations

    LiHong Hu, Pär Söderhjelm & Ulf Ryde, 2013, I : Journal of Chemical Theory and Computation. 9, s. 640-649

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  33. Analysis of Protein Dynamics Simulations by a Stochastic Point Process Approach

    Bertil Halle & Filip Persson, 2013, I : Journal of Chemical Theory and Computation. 9, 6, s. 2838-2848

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  34. Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations

    Jonas Boström, Francesco Aquilante, Thomas Bondo Pedersen & Roland Lindh, 2013, I : Journal of Chemical Theory and Computation. 9, 1, s. 204-212

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  35. Effect of geometry optimisations on QM-cluster and QM/MM studies of reaction energies in proteins

    Sophie Sumner, Pär Söderhjelm & Ulf Ryde, 2013, I : Journal of Chemical Theory and Computation. 9, 9, s. 4205-4214

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  36. Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction

    Jilai Li, Ricardo A. Mata & Ulf Ryde, 2013, I : Journal of Chemical Theory and Computation. 9, 3, s. 1799-1807

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  37. Understanding the Chemistry of Lead at a Molecular Level: The Pb(II) 6s6p Lone Pair Can Be Bisdirected in Proteins

    Marie-Celine Van Severen, Ulf Ryde, Olivier Parisel & Jean-Philip Piquernal, 2013, I : Journal of Chemical Theory and Computation. 9, 5, s. 2416-2424

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  38. 2012
  39. Coupled Cluster and Moller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions

    Jonas Boström, Michal Pitonak, Francesco Aquilante, Pavel Neogrady, Thomas Bondo Pedersen & Roland Lindh, 2012, I : Journal of Chemical Theory and Computation. 8, 6, s. 1921-1928

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  40. Improving the Efficiency of Protein-Ligand Binding Free-Energy Calculations by System Truncation

    Samuel Genheden & Ulf Ryde, 2012, I : Journal of Chemical Theory and Computation. 8, 4, s. 1449-1458

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  41. Subtle Monte Carlo Updates in Dense Molecular Systems

    Sandro Bottaro, Wouter Boomsma, Kristoffer E. Johansson, Christian Andreetta, Thomas Hamelryck & Jesper Ferkinghoff-Borg, 2012, I : Journal of Chemical Theory and Computation. 8, 2, s. 695-702

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  42. 2011
  43. Comparison of Methods to Obtain Force-Field Parameters for Metal Sites

    LiHong Hu & Ulf Ryde, 2011, I : Journal of Chemical Theory and Computation. 7, 8, s. 2452-2463

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  44. Comparison of the Efficiency of the LIE and MM/GBSA Methods to Calculate Ligand-Binding Energies

    Samuel Genheden & Ulf Ryde, 2011, I : Journal of Chemical Theory and Computation. 7, 11, s. 3768-3778

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  45. Conformational Dependence of Isotropic Polarizabilities

    Pär Söderhjelm, Jacob Kongsted & Ulf Ryde, 2011, I : Journal of Chemical Theory and Computation. 7, 5, s. 1404-1414

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  46. On the Convergence of QM/MM Energies

    LiHong Hu, Paer Soederhjelm & Ulf Ryde, 2011, I : Journal of Chemical Theory and Computation. 7, 3, s. 761-777

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  47. Structural Anisotropy in Polar Fluids Subjected to Periodic Boundary Conditions

    Joakim Stenhammar, Gunnar Karlström & Per Linse, 2011, I : Journal of Chemical Theory and Computation. 7, 12, s. 4165-4174

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  48. 2010
  49. Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

    Jonas Boström, Mickael Delcey, Francesco Aquilante, Luis Serrano-Andres, Thomas Bondo Pedersen & Roland Lindh, 2010, I : Journal of Chemical Theory and Computation. 6, 3, s. 747-754

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  50. Fast Proton Titration Scheme for Multiscale Modeling of Protein Solutions

    Andre Azevedo Reis Teixeira, Mikael Lund & Fernando Luis Barroso da Silva, 2010, I : Journal of Chemical Theory and Computation. 6, 10, s. 3259-3266

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  51. Ligand affinities estimated by quantum chemical calculations

    Pär Söderhjelm, Jacob Kongsted & Ulf Ryde, 2010, I : Journal of Chemical Theory and Computation. 6, 5, s. 1726-1737

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  52. Nonpolar Solvation Free Energies of Protein-Ligand Complexes

    Samuel Genheden, Jacob Kongsted, Pär Söderhjelm & Ulf Ryde, 2010, I : Journal of Chemical Theory and Computation. 6, 11, s. 3558-3568

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  53. Starting-Condition Dependence of Order Parameters Derived from Molecular Dynamics Simulations

    Samuel Genheden, Carl Diehl, Mikael Akke & Ulf Ryde, 2010, I : Journal of Chemical Theory and Computation. 6, 7, s. 2176-2190

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  54. 2009
  55. Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions

    Jonas Boström, Francesco Aquilante, Thomas Bondo Pedersen & Roland Lindh, 2009, I : Journal of Chemical Theory and Computation. 5, 6, s. 1545-1553

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  56. Location of Two Seams in the Proximity of the C-2v pi pi Minimum Energy Path of Formaldehyde

    Luca De Vico & Roland Lindh, 2009, I : Journal of Chemical Theory and Computation. 5, 1, s. 186-191

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  57. Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities

    Pär Söderhjelm, Charlotte Husberg, Angela Strambi, Massimo Olivucci & Ulf Ryde, 2009, I : Journal of Chemical Theory and Computation. 5, 3, s. 649-658

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  58. 2008
  59. Cholesky decomposition-based multiconfiguration second-order perturbation theory (CD-CASPT2): Application to the spin-state energetics of Co-III(diiminato)(NPh)

    Francesco Aquilante, Per-Åke Malmqvist, Thomas Pedersen, Abhik Ghosh & Björn Roos, 2008, I : Journal of Chemical Theory and Computation. 4, 5, s. 694-702

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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