Constructing an Interpolated Potential Energy Surface of a Large Molecule: A Case Study with Bacteriochlorophyll a Model in the Fenna–Matthews–Olson Complex (Unknown)
- New search for: Kim, Chang Woo
- New search for: Rhee, Young Min
- New search for: Kim, Chang Woo
- New search for: Rhee, Young Min
In:
Journal of Chemical Theory and Computation
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12
, 11
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5235-5246
;
2016
- Article (Journal) / Electronic Resource
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Title:Constructing an Interpolated Potential Energy Surface of a Large Molecule: A Case Study with Bacteriochlorophyll a Model in the Fenna–Matthews–Olson Complex
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Additional title:J. Chem. Theory Comput.
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Contributors:Kim, Chang Woo ( author ) / Rhee, Young Min ( author )
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Published in:Journal of Chemical Theory and Computation ; 12, 11 ; 5235-5246
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Publisher:
- New search for: American Chemical Society
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Publication date:2016-11-08
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:Unknown
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Source:
Table of contents – Volume 12, Issue 11
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 5235
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Constructing an Interpolated Potential Energy Surface of a Large Molecule: A Case Study with Bacteriochlorophyll a Model in the Fenna–Matthews–Olson ComplexKim, Chang Woo / Rhee, Young Min et al. | 2016
- 5247
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Diffusion in Homogeneous and in Inhomogeneous Media: A New Unified ApproachMercier Franco, Luís Fernando / Castier, Marcelo / Economou, Ioannis G. et al. | 2016
- 5256
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An Efficient, Augmented Surface Hopping Algorithm That Includes Decoherence for Use in Large-Scale SimulationsJain, Amber / Alguire, Ethan / Subotnik, Joseph E. et al. | 2016
- 5269
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Protein Dynamics and Contact Topology Reveal Protein–DNA Binding OrientationChandrasekaran, Aravind / Chan, Justin / Lim, Carmay / Yang, Lee-Wei et al. | 2016
- 5278
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Diabatic Definition of Geometric Phase EffectsIzmaylov, Artur F. / Li, Jiaru / Joubert-Doriol, Loïc et al. | 2016
- 5284
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Ab Initio Potential for H3O+ → H+ + H2O: A Step to a Many-Body Representation of the Hydrated Proton?Yu, Qi / Bowman, Joel M. et al. | 2016
- 5293
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Potential Energy Surface-Based Automatic Deduction of Conformational Transition Networks and Its Application on Quantum Mechanical Landscapes of d‑Glucose ConformersSatoh, Hiroko / Oda, Tomohiro / Nakakoji, Kumiyo / Uno, Takeaki / Tanaka, Hiroaki / Iwata, Satoru / Ohno, Koichi et al. | 2016
- 5309
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Ligand NMR Chemical Shift Calculations for Paramagnetic Metal Complexes: 5f1 vs 5f2 ActinidesGendron, Frédéric / Autschbach, Jochen et al. | 2016
- 5322
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A Least-Squares Commutator in the Iterative Subspace Method for Accelerating Self-Consistent Field ConvergenceLi, Haichen / Yaron, David J. et al. | 2016
- 5333
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Accelerating Real-Time Time-Dependent Density Functional Theory with a Nonrecursive Chebyshev Expansion of the Quantum PropagatorWilliams-Young, David / Goings, Joshua J. / Li, Xiaosong et al. | 2016
- 5339
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Correlation Effects in Scanning Tunneling Microscopy Images of Molecules Revealed by Quantum Monte CarloBarborini, Matteo / Sorella, Sandro / Rontani, Massimo / Corni, Stefano et al. | 2016
- 5350
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Thermochemistry and Geometries for Transition-Metal Chemistry from the Random Phase ApproximationWaitt, Craig / Ferrara, Nashali M. / Eshuis, Henk et al. | 2016
- 5361
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Elimination of Spurious Fractional Charges in Dissociating Molecules by Correcting the Shape of Approximate Kohn–Sham PotentialsKomsa, Darya N. / Staroverov, Viktor N. et al. | 2016
- 5367
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Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave MethodMelander, Marko / Jónsson, Elvar Ö. / Mortensen, Jens J. / Vegge, Tejs / García Lastra, Juan Maria et al. | 2016
- 5379
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Relativistic Two-Component Particle–Particle Tamm–Dancoff ApproximationWilliams-Young, David / Egidi, Franco / Li, Xiaosong et al. | 2016
- 5385
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State-of-the-Art Thermochemical and Kinetic Computations for Astrochemical Complex Organic Molecules: Formamide Formation in Cold Interstellar Clouds as a Case StudyVazart, Fanny / Calderini, Danilo / Puzzarini, Cristina / Skouteris, Dimitrios / Barone, Vincenzo et al. | 2016
- 5398
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Analyzing Complex Reaction Mechanisms Using Path Samplingvan Erp, Titus S. / Moqadam, Mahmoud / Riccardi, Enrico / Lervik, Anders et al. | 2016
- 5411
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All-Atom Continuous Constant pH Molecular Dynamics With Particle Mesh Ewald and Titratable WaterHuang, Yandong / Chen, Wei / Wallace, Jason A. / Shen, Jana et al. | 2016
- 5422
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Assessing Ion–Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure CalculationsMao, Yuezhi / Demerdash, Omar / Head-Gordon, Martin / Head-Gordon, Teresa et al. | 2016
- 5438
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Self-Consistent Constricted Variational Theory RSCF-CV(∞)-DFT and Its Restrictions To Obtain a Numerically Stable ΔSCF-DFT-like Method: Theory and Calculations for Triplet StatesPark, Young Choon / Senn, Florian / Krykunov, Mykhaylo / Ziegler, Tom et al. | 2016
- 5453
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Multiscale Simulations on Spectral Tuning and the Photoisomerization Mechanism in Fluorescent RNA SpinachLi, Xin / Chung, Lung Wa / Li, Guohui et al. | 2016
- 5465
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Benchmarking Post-Hartree-Fock Methods To Describe the Nonlinear Optical Properties of PolymethinesKnippenberg, Stefan et al. | 2016
- 5465
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Benchmarking Post-Hartree–Fock Methods To Describe the Nonlinear Optical Properties of Polymethines: An Investigation of the Accuracy of Algebraic Diagrammatic Construction (ADC) ApproachesKnippenberg, Stefan / Gieseking, Rebecca L. / Rehn, Dirk R. / Mukhopadhyay, Sukrit / Dreuw, Andreas / Brédas, Jean-Luc et al. | 2016
- 5477
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Investigation of the Impact of Different Terms in the Second Order Hamiltonian on Excitation Energies of Valence and Rydberg StatesTajti, Attila / Szalay, Péter G. et al. | 2016
- 5483
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Effective Fully Polarizable QM/MM Approach To Model Vibrational Circular Dichroism Spectra of Systems in Aqueous SolutionGiovannini, Tommaso / Olszòwka, Marta / Cappelli, Chiara et al. | 2016
- 5493
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Prediction of pK a Using DFT: the Nicotianamine Polyacid ExampleGiard, Aude / Filhol, Jean-Sébastien / Jolibois, Franck / Cavelier, Florine / Berthomieu, Dorothée et al. | 2016
- 5501
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Leveraging Gibbs Ensemble Molecular Dynamics and Hybrid Monte Carlo/Molecular Dynamics for Efficient Study of Phase EquilibriaGartner, Thomas E. / Epps, Thomas H. / Jayaraman, Arthi et al. | 2016
- 5511
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Effects of Global and Local Anharmonicities on the Thermodynamic Properties of Sulfuric Acid MonohydratePartanen, Lauri / Hänninen, Vesa / Halonen, Lauri et al. | 2016
- 5525
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Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated HydrocarbonsPrampolini, Giacomo / Campetella, Marco / De Mitri, Nicola / Livotto, Paolo Roberto / Cacelli, Ivo et al. | 2016
- 5541
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Reverse Coarse-Graining for Equation-Free Modeling: Application to Multiscale Molecular DynamicsAbi Mansour, Andrew / Ortoleva, Peter J. et al. | 2016
- 5549
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Generic Adaptive Resolution Method for Reverse Mapping of Polymers from Coarse-Grained to Atomistic DescriptionsKrajniak, Jakub / Pandiyan, Sudharsan / Nies, Eric / Samaey, Giovanni et al. | 2016
- 5563
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HRD Motif as the Central Hub of the Signaling Network for Activation Loop Autophosphorylation in Abl KinaseLa Sala, Giuseppina / Riccardi, Laura / Gaspari, Roberto / Cavalli, Andrea / Hantschel, Oliver / De Vivo, Marco et al. | 2016
- 5575
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Conserved Mechanism of Conformational Stability and Dynamics in G‑Protein-Coupled ReceptorsBhattacharya, Supriyo / Salomon-Ferrer, Romelia / Lee, Sangbae / Vaidehi, Nagarajan et al. | 2016
- 5585
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Improving the Force Field Description of Tyrosine–Choline Cation−π Interactions: QM Investigation of Phenol–N(Me)4 + InteractionsKhan, Hanif M. / Grauffel, Cédric / Broer, Ria / MacKerell, Alexander D. / Havenith, Remco W. A. / Reuter, Nathalie et al. | 2016
- 5596
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Multiple Staggered Mesh Ewald: Boosting the Accuracy of the Smooth Particle Mesh Ewald MethodWang, Han / Gao, Xingyu / Fang, Jun et al. | 2016
- 5609
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Generalized Langevin Methods for Calculating Transmembrane DiffusivityGaalswyk, Kari / Awoonor-Williams, Ernest / Rowley, Christopher N. et al. | 2016
- 5620
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Commute Maps: Separating Slowly Mixing Molecular Configurations for Kinetic ModelingNoé, Frank / Banisch, Ralf / Clementi, Cecilia et al. | 2016
- 5631
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Are AMBER Force Fields and Implicit Solvation Models Additive? A Folding Study with a Balanced Peptide Test SetRobinson, Melina K. / Monroe, Jacob I. / Shell, M. Scott et al. | 2016
- 5643
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Sensitivity of Protein Glass Transition to the Choice of Water ModelGupta, Madhulika / Chakravarty, Charusita / Bandyopadhyay, Sanjoy et al. | 2016
- 5656
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Simulating Protein Fold Switching by Replica Exchange with TunnelingBernhardt, Nathan A. / Xi, Wenhui / Wang, Wei / Hansmann, Ulrich H. E. et al. | 2016
- 5667
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Does the DFT Self-Interaction Error Affect Energies Calculated in Proteins with Large QM Systems?Fouda, Adam / Ryde, Ulf et al. | 2016