Flex ddG: Rosetta Ensemble-Based Estimation of Changes in Protein–Protein Binding Affinity upon Mutation (Unbekannt)
- Neue Suche nach: Barlow, Kyle A.
- Weitere Informationen zu Barlow, Kyle A.:
- https://orcid.org/0000-0002-9787-0066
- Neue Suche nach: Ó Conchúir, Shane
- Neue Suche nach: Thompson, Samuel
- Neue Suche nach: Suresh, Pooja
- Neue Suche nach: Lucas, James E.
- Neue Suche nach: Heinonen, Markus
- Neue Suche nach: Kortemme, Tanja
- Weitere Informationen zu Kortemme, Tanja:
- https://orcid.org/0000-0002-8494-680X
- Neue Suche nach: Barlow, Kyle A.
- Weitere Informationen zu Barlow, Kyle A.:
- https://orcid.org/0000-0002-9787-0066
- Neue Suche nach: Ó Conchúir, Shane
- Neue Suche nach: Thompson, Samuel
- Neue Suche nach: Suresh, Pooja
- Neue Suche nach: Lucas, James E.
- Neue Suche nach: Heinonen, Markus
- Neue Suche nach: Kortemme, Tanja
- Weitere Informationen zu Kortemme, Tanja:
- https://orcid.org/0000-0002-8494-680X
In:
The Journal of Physical Chemistry B
;
122
, 21
;
5389-5399
;
2018
- Aufsatz (Zeitschrift) / Elektronische Ressource
-
Titel:Flex ddG: Rosetta Ensemble-Based Estimation of Changes in Protein–Protein Binding Affinity upon Mutation
-
Weitere Titelangaben:J. Phys. Chem. B
-
Beteiligte:Barlow, Kyle A. ( Autor:in ) / Ó Conchúir, Shane ( Autor:in ) / Thompson, Samuel ( Autor:in ) / Suresh, Pooja ( Autor:in ) / Lucas, James E. ( Autor:in ) / Heinonen, Markus ( Autor:in ) / Kortemme, Tanja ( Autor:in )
-
Erschienen in:The Journal of Physical Chemistry B ; 122, 21 ; 5389-5399
-
Verlag:
- Neue Suche nach: American Chemical Society
-
Erscheinungsdatum:31.05.2018
-
ISSN:
-
Coden:
-
DOI:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Elektronische Ressource
-
Sprache:Unbekannt
-
Datenquelle:
Inhaltsverzeichnis – Band 122, Ausgabe 21
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.
- 5261
-
Tribute to Ken A. DillHribar-Lee, Barbara / Seok, Chaok / Coutsias, Evangelos / Lukšič, Miha et al. | 2018
- 5263
-
Autobiography of Ken A. DillDill, Ken A. et al. | 2018
- 5267
-
Colleagues of Ken A. DillDill, Ken A. et al. | 2018
- 5269
-
Selected Publications of Ken A. DillDill, Ken A. et al. | 2018
- 5278
-
Size-Dependent Relationships between Protein Stability and Thermal Unfolding Temperature Have Important Implications for Analysis of Protein Energetics and High-Throughput Assays of Protein–Ligand InteractionsWatson, Matthew D. / Monroe, Jeremy / Raleigh, Daniel P. et al. | 2018
- 5286
-
Spatiotemporal Organization of Catalysts Driven by Enhanced DiffusionWeistuch, C. / Pressé, S. et al. | 2018
- 5291
-
Transfer Learning from Markov Models Leads to Efficient Sampling of Related SystemsSultan, Mohammad M. / Pande, Vijay S. et al. | 2018
- 5300
-
Solvent Entropy Contributions to Catalytic Activity in Designed and Optimized Kemp EliminasesBelsare, Saurabh / Pattni, Viren / Heyden, Matthias / Head-Gordon, Teresa et al. | 2018
- 5308
-
Molecular Dynamics and Neutron Scattering Studies of Mixed Solutions of Caffeine and Pyridine in WaterTavagnacco, Letizia / Mason, Philip E. / Neilson, George W. / Saboungi, Marie-Louise / Cesàro, Attilio / Brady, John W. et al. | 2018
- 5316
-
Conformational Dynamics of Matrix Metalloproteinase-1·Triple-Helical Peptide ComplexesKarabencheva-Christova, Tatyana G. / Christov, Christo Z. / Fields, Gregg B. et al. | 2018
- 5327
-
Hierarchical Assembly of RNA Three-Dimensional Structures Based on Loop TemplatesXu, Xiaojun / Chen, Shi-Jie et al. | 2018
- 5336
-
Quantitative Assessment of the Energetics of Dopamine Translocation by Human Dopamine TransporterCheng, Mary Hongying / Kaya, Cihan / Bahar, Ivet et al. | 2018
- 5347
-
RESPEC Incorporates Residue Specificity and the Ligand Effect into the Elastic Network ModelKaynak, Burak T. / Findik, Doga / Doruker, Pemra et al. | 2018
- 5356
-
Influence of Solvent on the Drug-Loading Process of Amphiphilic Nanogel Star PolymersCarr, Amber C. / Piunova, Victoria A. / Maarof, Hasmerya / Rice, Julia E. / Swope, William C. et al. | 2018
- 5368
-
Path to the Desensitized State of Ligand-Gated Ion Channels: Why Are Inhibitory and Excitatory Receptors Different?Cantor, Robert S. et al. | 2018
- 5375
-
Influence of Intermolecular Coupling on the Vibrational Spectrum of WaterMatt, Sarah M. / Ben-Amotz, Dor et al. | 2018
- 5381
-
DNA–Polyelectrolyte Complexation Study: The Effect of Polyion Charge Density and Chemical Nature of the CounterionsSeručnik, Mojca / Podlipnik, Črtomir / Hribar-Lee, Barbara et al. | 2018
- 5389
-
Flex ddG: Rosetta Ensemble-Based Estimation of Changes in Protein–Protein Binding Affinity upon MutationBarlow, Kyle A. / Ó Conchúir, Shane / Thompson, Samuel / Suresh, Pooja / Lucas, James E. / Heinonen, Markus / Kortemme, Tanja et al. | 2018
- 5400
-
Theory for the Liquid–Liquid Phase Separation in Aqueous Antibody SolutionsKastelic, Miha / Vlachy, Vojko et al. | 2018
- 5409
-
Comparisons of Protein Dynamics from Experimental Structure Ensembles, Molecular Dynamics Ensembles, and Coarse-Grained Elastic Network ModelsSankar, Kannan / Mishra, Sambit K. / Jernigan, Robert L. et al. | 2018
- 5418
-
A Lattice Model of Charge-Pattern-Dependent Polyampholyte Phase SeparationDas, Suman / Eisen, Adam / Lin, Yi-Hsuan / Chan, Hue Sun et al. | 2018
- 5432
-
Water Adsorption on Clean and Defective Anatase TiO2 (001) Nanotube Surfaces: A Surface Science ApproachKenmoe, Stephane / Lisovski, Oleg / Piskunov, Sergei / Bocharov, Dmitry / Zhukovskii, Yuri F. / Spohr, Eckhard et al. | 2018
- 5441
-
Lattice Models of Bacterial NucleoidsGoodsell, David S. / Autin, Ludovic / Olson, Arthur J. et al. | 2018
- 5448
-
Online Optimization of Total Acceptance in Hamiltonian Replica Exchange SimulationsMacCallum, Justin L. / Muniyat, Mir Ishruna / Gaalswyk, Kari et al. | 2018
- 5458
-
Phase Equilibria of Polydisperse Square-Well Chain Fluid Confined in Random Porous Media: TPT of Wertheim and Scaled Particle TheoryHvozd, Taras V. / Kalyuzhnyi, Yurij V. / Cummings, Peter T. et al. | 2018
- 5466
-
Biomolecular Simulations under Realistic Macroscopic Salt ConditionsRoss, Gregory A. / Rustenburg, Ariën S. / Grinaway, Patrick B. / Fass, Josh / Chodera, John D. et al. | 2018
- 5487
-
Exploring the Underlying Mechanisms of the Xenopus laevis Embryonic Cell CycleZhang, Kun / Wang, Jin et al. | 2018
- 5500
-
Replica Ornstein–Zernike Theory Applied for Studying the Equilibrium Distribution of Electrolytes across Model MembranesHribar-Lee, Barbara / Lukšič, Miha et al. | 2018
- 5508
-
Metadynamics Enhanced Markov Modeling of Protein DynamicsBiswas, Mithun / Lickert, Benjamin / Stock, Gerhard et al. | 2018
- 5515
-
Convergence of Kirkwood–Buff Integrals of Ideal and Nonideal Aqueous Solutions Using Molecular Dynamics SimulationsMilzetti, Jasmin / Nayar, Divya / van der Vegt, Nico F. A. et al. | 2018
- 5527
-
Quasiharmonic Analysis of the Energy Landscapes of Dihydrofolate Reductase from Piezophiles and MesophilesHuang, Qi / Rodgers, Jocelyn M. / Hemley, Russell J. / Ichiye, Toshiko et al. | 2018
- 5534
-
Isotropic–Nematic Transition and Demixing Behavior in Binary Mixtures of Hard Spheres and Hard Spherocylinders Confined in a Disordered Porous Medium: Scaled Particle TheoryHvozd, M. / Patsahan, T. / Holovko, M. et al. | 2018
- 5547
-
Inverse Design of Self-Assembling Frank-Kasper Phases and Insights Into Emergent QuasicrystalsLindquist, Beth A. / Jadrich, Ryan B. / Piñeros, William D. / Truskett, Thomas M. et al. | 2018
- 5557
-
Effects of Trimethylamine‑N‑oxide (TMAO) on Hydrophobic and Charged InteractionsSu, Zhaoqian / Ravindhran, Gopal / Dias, Cristiano L. et al. | 2018
- 5567
-
Theory of Sequence Effects in Amyloid AggregationHuang, Caleb / Ghanati, Elaheh / Schmit, Jeremy D. et al. | 2018
- 5579
-
Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte CarloGill, Samuel C. / Lim, Nathan M. / Grinaway, Patrick B. / Rustenburg, Ariën S. / Fass, Josh / Ross, Gregory A. / Chodera, John D. / Mobley, David L. et al. | 2018
- 5599
-
Computational Signaling Protein Dynamics and Geometric Mass Relations in Biomolecular DiffusionFennell, Christopher J. / Ghousifam, Neda / Haseleu, Jennifer M. / Gappa-Fahlenkamp, Heather et al. | 2018
- 5610
-
Model Selection Using BICePs: A Bayesian Approach for Force Field Validation and ParameterizationGe, Yunhui / Voelz, Vincent A. et al. | 2018
- 5623
-
Hinge-Shift Mechanism Modulates Allosteric Regulations in Human Pin1Campitelli, Paul / Guo, Jingjing / Zhou, Huan-Xiang / Ozkan, S. Banu et al. | 2018
- 5630
-
Fully Anisotropic Rotational Diffusion Tensor from Molecular Dynamics SimulationsLinke, Max / Köfinger, Jürgen / Hummer, Gerhard et al. | 2018
- 5640
-
Binding of Divalent Cations to Insulin: Capillary Electrophoresis and Molecular SimulationsDuboué-Dijon, Elise / Delcroix, Pauline / Martinez-Seara, Hector / Hladílková, Jana / Coufal, Pavel / Křížek, Tomáš / Jungwirth, Pavel et al. | 2018
- 5649
-
Identifying Conformational-Selection and Induced-Fit Aspects in the Binding-Induced Folding of PMI from Markov State Modeling of Atomistic SimulationsPaul, Fabian / Noé, Frank / Weikl, Thomas R. et al. | 2018
- 5657
-
Structural Modulation of Human Amylin Protofilaments by Naturally Occurring MutationsTofoleanu, Florentina / Yuan, Ye / Pickard, Frank C. / Tywoniuk, Bartłomiej / Brooks, Bernard R. / Buchete, Nicolae-Viorel et al. | 2018
- 5666
-
Maximum Caliber Can Characterize Genetic Switches with Multiple Hidden SpeciesFirman, Taylor / Wedekind, Stephen / McMorrow, T. J. / Ghosh, Kingshuk et al. | 2018
- 5678
-
Transferable Coarse-Grained Models of Liquid–Liquid Equilibrium Using Local Density Potentials Optimized with the Relative EntropySanyal, Tanmoy / Shell, M. Scott et al. | 2018
- 5694
-
Insights into the Structure of Liquid Water from Nuclear Quantum Effects on the Density and Compressibility of Ice PolymorphsPamuk, Betül / Allen, P. B. / Fernández-Serra, M.-V. et al. | 2018
- 5707
-
A Computational Study of the Ionic Liquid-Induced Destabilization of the Miniprotein Trp-CageUralcan, Betul / Kim, Sang Beom / Markwalter, Chester E. / Prud’homme, Robert K. / Debenedetti, Pablo G. et al. | 2018
- 5716
-
Predicting the Binding Mode of 2‑Hydroxypropyl-β-cyclodextrin to Cholesterol by Means of the MD Simulation and the 3D-RISM-KH TheoryHayashino, Yuji / Sugita, Masatake / Arima, Hidetoshi / Irie, Tetsumi / Kikuchi, Takeshi / Hirata, Fumio et al. | 2018