Use of Crystal Structure Informatics for Defining the Conformational Space Needed for Predicting Crystal Structures of Pharmaceutical Molecules (Unbekannt)
- Neue Suche nach: Iuzzolino, Luca
- Neue Suche nach: Reilly, Anthony M.
- Weitere Informationen zu Reilly, Anthony M.:
- https://orcid.org/0000-0002-1090-1086
- Neue Suche nach: McCabe, Patrick
- Neue Suche nach: Price, Sarah L.
- Weitere Informationen zu Price, Sarah L.:
- https://orcid.org/0000-0002-1230-7427
- Neue Suche nach: Iuzzolino, Luca
- Neue Suche nach: Reilly, Anthony M.
- Weitere Informationen zu Reilly, Anthony M.:
- https://orcid.org/0000-0002-1090-1086
- Neue Suche nach: McCabe, Patrick
- Neue Suche nach: Price, Sarah L.
- Weitere Informationen zu Price, Sarah L.:
- https://orcid.org/0000-0002-1230-7427
In:
Journal of Chemical Theory and Computation
;
13
, 10
;
5163-5171
;
2017
- Aufsatz (Zeitschrift) / Elektronische Ressource
-
Titel:Use of Crystal Structure Informatics for Defining the Conformational Space Needed for Predicting Crystal Structures of Pharmaceutical Molecules
-
Weitere Titelangaben:J. Chem. Theory Comput.
-
Beteiligte:Iuzzolino, Luca ( Autor:in ) / Reilly, Anthony M. ( Autor:in ) / McCabe, Patrick ( Autor:in ) / Price, Sarah L. ( Autor:in )
-
Erschienen in:Journal of Chemical Theory and Computation ; 13, 10 ; 5163-5171
-
Verlag:
- Neue Suche nach: American Chemical Society
-
Erscheinungsdatum:10.10.2017
-
ISSN:
-
Coden:
-
DOI:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Elektronische Ressource
-
Sprache:Unbekannt
-
Datenquelle:
Inhaltsverzeichnis – Band 13, Ausgabe 10
Zeige alle Jahrgänge und Ausgaben
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
- 4605
-
Stochastic Formulation of the Resolution of Identity: Application to Second Order Møller–Plesset Perturbation TheoryTakeshita, Tyler Y. / de Jong, Wibe A. / Neuhauser, Daniel / Baer, Roi / Rabani, Eran et al. | 2017
- 4611
-
Analysis of the Geometrical Evolution in On-the-Fly Surface-Hopping Nonadiabatic Dynamics with Machine Learning Dimensionality Reduction Approaches: Classical Multidimensional Scaling and Isometric Feature MappingLi, Xusong / Xie, Yu / Hu, Deping / Lan, Zhenggang et al. | 2017
- 4624
-
Improved Accuracy for Constant pH-REMD Simulations through Modification of Carboxylate Effective RadiiYeager, Andrew V. / Swails, Jason M. / Miller, Bill R. et al. | 2017
- 4636
-
Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?Andreussi, Oliviero / Prandi, Ingrid G. / Campetella, Marco / Prampolini, Giacomo / Mennucci, Benedetta et al. | 2017
- 4649
-
Hamiltonian Monte Carlo with Constrained Molecular Dynamics as Gibbs SamplingSpiridon, Laurentiu / Minh, David D. L. et al. | 2017
- 4660
-
Stratified UWHAM and Its Stochastic Approximation for Multicanonical Simulations Which Are Far from EquilibriumZhang, Bin W. / Deng, Nanjie / Tan, Zhiqiang / Levy, Ronald M. et al. | 2017
- 4675
-
Effects of Static Correlation between Spin Centers in Multicenter Transition Metal ComplexesChu, Shibing / Bovi, Daniele / Cappelluti, Francesco / Orellana, Alberto Giacomo / Martin, Henry / Guidoni, Leonardo et al. | 2017
- 4684
-
Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS LibraryMohr, Stephan / Dawson, William / Wagner, Michael / Caliste, Damien / Nakajima, Takahito / Genovese, Luigi et al. | 2017
- 4699
-
Efficient Reconstruction of CAS-CI-Type Wave Functions for a DMRG State Using Quantum Information Theory and a Genetic AlgorithmLuo, Zhen / Ma, Yingjin / Liu, Chungen / Ma, Haibo et al. | 2017
- 4711
-
Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third OrderPrager, Stefan / Zech, Alexander / Wesolowski, Tomasz A. / Dreuw, Andreas et al. | 2017
- 4726
-
Accurate Valence Ionization Energies from Kohn–Sham Eigenvalues with the Help of Potential AdjustorsThierbach, Adrian / Neiss, Christian / Gallandi, Lukas / Marom, Noa / Körzdörfer, Thomas / Görling, Andreas et al. | 2017
- 4741
-
Role of Exact Exchange and Relativistic Approximations in Calculating 19F Magnetic Shielding in Solids Using a Cluster AnsatzAlkan, Fahri / Holmes, Sean T. / Dybowski, Cecil et al. | 2017
- 4753
-
Electron Density Errors and Density-Driven Exchange-Correlation Energy Errors in Approximate Density Functional CalculationsMezei, Pál D. / Csonka, Gábor I. / Kállay, Mihály et al. | 2017
- 4765
-
GW Vertex Corrected Calculations for Molecular SystemsMaggio, Emanuele / Kresse, Georg et al. | 2017
- 4779
-
Kohn–Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory: An Efficient Tool for Analyzing Plasmonic ExcitationsRossi, Tuomas P. / Kuisma, Mikael / Puska, Martti J. / Nieminen, Risto M. / Erhart, Paul et al. | 2017
- 4791
-
Assessment of Methodology and Chemical Group Dependences in the Calculation of the pK a for Several Chemical GroupsMatsui, Toru / Shigeta, Yasuteru / Morihashi, Kenji et al. | 2017
- 4804
-
Empirical Self-Consistent Correction for the Description of Hydrogen Bonds in DFTB3Řezáč, Jan et al. | 2017
- 4818
-
Using Higher-Order Singular Value Decomposition To Define Weakly Coupled and Strongly Correlated Clusters: The n‑Body Tucker ApproximationMayhall, Nicholas J. et al. | 2017
- 4829
-
Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference StatesYanai, Takeshi / Saitow, Masaaki / Xiong, Xiao-Gen / Chalupský, Jakub / Kurashige, Yuki / Guo, Sheng / Sharma, Sandeep et al. | 2017
- 4841
-
Modeling σ‑Bond Activations by Nickel(0) Beyond Common Approximations: How Accurately Can We Describe Closed-Shell Oxidative Addition Reactions Mediated by Low-Valent Late 3d Transition Metal?Hu, Lianrui / Chen, Kejuan / Chen, Hui et al. | 2017
- 4854
-
A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM ApproachesGiovannini, Tommaso / Lafiosca, Piero / Cappelli, Chiara et al. | 2017
- 4871
-
Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12)Ma, Qianli / Schwilk, Max / Köppl, Christoph / Werner, Hans-Joachim et al. | 2017
- 4897
-
On Resolution-of-the-Identity Electron Repulsion Integral Approximations and Variational StabilityWirz, Lukas N. / Reine, Simen S. / Pedersen, Thomas Bondo et al. | 2017
- 4907
-
Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal ThermochemistryDeterman, John J. / Poole, Katelyn / Scalmani, Giovanni / Frisch, Michael J. / Janesko, Benjamin G. / Wilson, Angela K. et al. | 2017
- 4914
-
Optimal Alignment of Structures for Finite and Periodic SystemsGriffiths, Matthew / Niblett, Samuel P. / Wales, David J. et al. | 2017
- 4932
-
Full Protein Sequence Redesign with an MMGBSA Energy FunctionGaillard, Thomas / Simonson, Thomas et al. | 2017
- 4944
-
Indirect Intersystem Crossing (S1 → T3/T2 → T1) Promoted by the Jahn–Teller Effect in CycloparaphenylenesReddy, Vennapusa Sivaranjana / Irle, S. et al. | 2017
- 4950
-
Model Order Reduction Algorithm for Estimating the Absorption SpectrumVan Beeumen, Roel / Williams-Young, David B. / Kasper, Joseph M. / Yang, Chao / Ng, Esmond G. / Li, Xiaosong et al. | 2017
- 4962
-
Size-Dependence of Nonempirically Tuned DFT Starting Points for G 0 W 0 Applied to π‑Conjugated Molecular ChainsBois, Juliana / Körzdörfer, Thomas et al. | 2017
- 4972
-
Optimal Tuning of Range-Separated Hybrids for Solvated Molecules with Time-Dependent Density Functional TheoryRubešová, Martina / Muchová, Eva / Slavíček, Petr et al. | 2017
- 4984
-
Development of a TDDFT-Based Protocol with Local Hybrid Functionals for the Screening of Potential Singlet Fission ChromophoresGrotjahn, Robin / Maier, Toni M. / Michl, Josef / Kaupp, Martin et al. | 2017
- 4997
-
Stochastic GW Calculations for MoleculesVlček, Vojtěch / Rabani, Eran / Neuhauser, Daniel / Baer, Roi et al. | 2017
- 5004
-
General Formalism of Vibronic Hamiltonians for Tetrahedral and Octahedral Systems: Problems That Involve T, E States and t, e VibrationsZeng, Tao / Hickman, Riley J. / Kadri, Aya / Seidu, Issaka et al. | 2017
- 5019
-
Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL CodeErba, A. / Baima, J. / Bush, I. / Orlando, R. / Dovesi, R. et al. | 2017
- 5028
-
Molecular Dynamics of Double Stranded Xylo-Nucleic AcidRamaswamy, Amutha / Smyrnova, Daryna / Froeyen, Mathy / Maiti, Mohitosh / Herdewijn, Piet / Ceulemans, Arnout et al. | 2017
- 5039
-
Overcoming the Limitations of the MARTINI Force Field in Simulations of PolysaccharidesSchmalhorst, Philipp S. / Deluweit, Felix / Scherrers, Roger / Heisenberg, Carl-Philipp / Sikora, Mateusz et al. | 2017
- 5054
-
Characterizing Residue-Bilayer Interactions Using Gramicidin A as a Scaffold and Tryptophan Substitutions as ProbesBeaven, Andrew H. / Sodt, Alexander J. / Pastor, Richard W. / Koeppe, Roger E. / Andersen, Olaf S. / Im, Wonpil et al. | 2017
- 5065
-
All-Atom Simulations Reveal Protein Charge Decoration in the Folded and Unfolded Ensemble Is Key in Thermophilic AdaptationSawle, Lucas / Huihui, Jonathan / Ghosh, Kingshuk et al. | 2017
- 5076
-
Identification and Validation of Reaction Coordinates Describing Protein Functional Motion: Hierarchical Dynamics of T4 LysozymeErnst, Matthias / Wolf, Steffen / Stock, Gerhard et al. | 2017
- 5089
-
Regioselectivity of the OH Radical Addition to Uracil in Nucleic Acids. A Theoretical Approach Based on QM/MM SimulationsAranda, Juan / Francés-Monerris, Antonio / Tuñón, Iñaki / Roca-Sanjuán, Daniel et al. | 2017
- 5097
-
Multiscale Simulation of Receptor–Drug Association Kinetics: Application to Neuraminidase InhibitorsZeller, Fabian / Luitz, Manuel P. / Bomblies, Rainer / Zacharias, Martin et al. | 2017
- 5106
-
MD Simulations of Viruslike Particles with Supra CG Solvation Affordable to Desktop ComputersMachado, Matı́as R. / González, Humberto C. / Pantano, Sergio et al. | 2017
- 5117
-
Amyloid β Fibril Elongation by Monomers Involves Disorder at the TipBacci, Marco / Vymětal, Jiří / Mihajlovic, Maja / Caflisch, Amedeo / Vitalis, Andreas et al. | 2017
- 5131
-
Iterative Molecular Dynamics–Rosetta Membrane Protein Structure Refinement Guided by Cryo-EM DensitiesLeelananda, Sumudu P. / Lindert, Steffen et al. | 2017
- 5146
-
A Simple and Efficient Protein Structure Refinement MethodCheng, Qianyi / Joung, InSuk / Lee, Jooyoung et al. | 2017
- 5163
-
Use of Crystal Structure Informatics for Defining the Conformational Space Needed for Predicting Crystal Structures of Pharmaceutical MoleculesIuzzolino, Luca / Reilly, Anthony M. / McCabe, Patrick / Price, Sarah L. et al. | 2017