Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15 (Unknown)
- New search for: Wang, Lee-Ping
- Further information on Wang, Lee-Ping:
- https://orcid.org/0000-0003-3072-9946
- New search for: McKiernan, Keri A.
- New search for: Gomes, Joseph
- New search for: Beauchamp, Kyle A.
- New search for: Head-Gordon, Teresa
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- New search for: Rice, Julia E.
- New search for: Swope, William C.
- Further information on Swope, William C.:
- https://orcid.org/0000-0002-5299-4145
- New search for: Martínez, Todd J.
- Further information on Martínez, Todd J.:
- https://orcid.org/0000-0002-4798-8947
- New search for: Pande, Vijay S.
- New search for: Wang, Lee-Ping
- Further information on Wang, Lee-Ping:
- https://orcid.org/0000-0003-3072-9946
- New search for: McKiernan, Keri A.
- New search for: Gomes, Joseph
- New search for: Beauchamp, Kyle A.
- New search for: Head-Gordon, Teresa
- Further information on Head-Gordon, Teresa:
- https://orcid.org/0000-0003-0025-8987
- New search for: Rice, Julia E.
- New search for: Swope, William C.
- Further information on Swope, William C.:
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In:
The Journal of Physical Chemistry B
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121
, 16
;
4023-4039
;
2017
- Article (Journal) / Electronic Resource
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Title:Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15
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Additional title:J. Phys. Chem. B
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Contributors:Wang, Lee-Ping ( author ) / McKiernan, Keri A. ( author ) / Gomes, Joseph ( author ) / Beauchamp, Kyle A. ( author ) / Head-Gordon, Teresa ( author ) / Rice, Julia E. ( author ) / Swope, William C. ( author ) / Martínez, Todd J. ( author ) / Pande, Vijay S. ( author )
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Published in:The Journal of Physical Chemistry B ; 121, 16 ; 4023-4039
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Publisher:
- New search for: American Chemical Society
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Publication date:2017-04-27
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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 121, Issue 16
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.
- 3909
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Kinetic Insights into Zn2+-Induced Amyloid β‑Protein Aggregation Revealed by Stopped-Flow Fluorescence SpectroscopyGuo, Jingjing / Yu, Linling / Sun, Yan / Dong, Xiaoyan et al. | 2017
- 3918
-
Influence of Linker Flexibility on the Binding Affinity of Bidentate BindersSoler, Miguel A. / Fortuna, Sara et al. | 2017
- 3925
-
Hidden Mode of Action of Glycopeptide Antibiotics: Inhibition of Wall Teichoic Acid BiosynthesisSingh, Manmilan / Chang, James / Coffman, Lauryn / Kim, Sung Joon et al. | 2017
- 3933
-
The Dynameomics Entropy Dictionary: A Large-Scale Assessment of Conformational Entropy across Protein Fold SpaceTowse, Clare-Louise / Akke, Mikael / Daggett, Valerie et al. | 2017
- 3946
-
Mapping the Long-Range Electron Transfer Route in Ligninolytic PeroxidasesAcebes, Sandra / Ruiz-Dueñas, Francisco J. / Toubes, Mario / Sáez-Jiménez, Veronica / Pérez-Boada, Marta / Lucas, M. Fátima / Martínez, Angel T. / Guallar, Victor et al. | 2017
- 3955
-
Switchable Redox Chemistry of the Hexameric Tyrosine-Coordinated Heme ProteinKielb, Patrycja / Utesch, Tillmann / Kozuch, Jacek / Jeoung, Jae-Hun / Dobbek, Holger / Mroginski, Maria Andrea / Hildebrandt, Peter / Weidinger, Inez et al. | 2017
- 3965
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Low-Energy Electron Interaction with Melatonin and Related CompoundsPshenichnyuk, Stanislav A. / Modelli, Alberto / Jones, Derek / Lazneva, Eleonora F. / Komolov, Alexei S. et al. | 2017
- 3975
-
Bovine Serum Albumin Adsorption at a Silica Surface Explored by Simulation and ExperimentKubiak-Ossowska, Karina / Tokarczyk, Karolina / Jachimska, Barbara / Mulheran, Paul A. et al. | 2017
- 3987
-
Calcium, Ammonia, Redox-Active Tyrosine YZ, and Proton-Coupled Electron Transfer in the Photosynthetic Oxygen-Evolving ComplexGuo, Zhanjun / Barry, Bridgette A. et al. | 2017
- 3997
-
Channeling through Two Stacked Guanine Quartets of One and Two Alkali Cations in the Li+, Na+, K+, and Rb+ Series. Assessment of the Accuracy of the SIBFA Anisotropic Polarizable Molecular Mechanics PotentialGresh, Nohad / Naseem-Khan, Sehr / Lagardère, Louis / Piquemal, Jean-Philip / Sponer, Judit E. / Sponer, Jiri et al. | 2017
- 4015
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Selective and Robust Stabilization of Triplex DNA Structures Using Cationic Comb-type CopolymersYamayoshi, Asako / Miyoshi, Daisuke / Zouzumi, Yu-ki / Matsuyama, Yohei / Ariyoshi, Jumpei / Shimada, Naohiko / Murakami, Akira / Wada, Takehiko / Maruyama, Atsushi et al. | 2017
- 4023
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Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15Wang, Lee-Ping / McKiernan, Keri A. / Gomes, Joseph / Beauchamp, Kyle A. / Head-Gordon, Teresa / Rice, Julia E. / Swope, William C. / Martínez, Todd J. / Pande, Vijay S. et al. | 2017
- 4040
-
The Primary Photochemistry of Vision Occurs at the Molecular Speed LimitJohnson, Philip J. M. / Farag, Marwa H. / Halpin, Alexei / Morizumi, Takefumi / Prokhorenko, Valentyn I. / Knoester, Jasper / Jansen, Thomas L. C. / Ernst, Oliver P. / Miller, R. J. Dwayne et al. | 2017
- 4048
-
Gas-Phase Conformations and N‑Glycosidic Bond Stabilities of Sodium Cationized 2′-Deoxyguanosine and Guanosine: Sodium Cations Preferentially Bind to the Guanine ResidueZhu, Y. / Hamlow, L. A. / He, C. C. / Lee, J. K. / Gao, J. / Berden, G. / Oomens, J. / Rodgers, M. T. et al. | 2017
- 4061
-
Temperature-Dependent Partitioning of Coumarin 152 in Phosphatidylcholine Lipid BilayersGobrogge, Christine A. / Blanchard, Heather S. / Walker, Robert A. et al. | 2017
- 4071
-
Molecular Dynamics Simulation of a RNA AptasensorRuan, Min / Seydou, Mahamadou / Noel, Vincent / Piro, Benoit / Maurel, François / Barbault, Florent et al. | 2017
- 4081
-
Cholesterol-Induced Structural Changes in Saturated Phospholipid Model Membranes Revealed through X‑ray Scattering TechniqueGiri, Rajendra P. / Chakrabarti, Abhijit / Mukhopadhyay, Mrinmay K. et al. | 2017
- 4091
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Multi-Level Characterization of the Membrane Properties of Resveratrol-Incorporated LiposomesHan, Jin / Suga, Keishi / Hayashi, Keita / Okamoto, Yukihiro / Umakoshi, Hiroshi et al. | 2017
- 4099
-
Complex, Dynamic Behavior of Extremely Asymmetric Di‑n‑Alkylphosphate-Anion Aggregates, the Long-Chain Effect and the Role of a Limiting Size: Cryo-TEM, SANS, and X‑Ray Diffraction StudiesWeihs, Daphne / Kesselman, Ellina / Schmidt, Judith / Talmon, Yeshayahu / Sasuga, Sonoko / Fujita, Takeshi / Izawa, Ken-Ichi / O’Connor, Charmian J. / Okabayashi, Hiro-Fumi et al. | 2017
- 4115
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Role of Hydrophobic/Aromatic Residues on the Stability of Double-Wall β‑Sheet Structures Formed by a Triblock PeptideOzgur, Beytullah / Sayar, Mehmet et al. | 2017
- 4129
-
Ultrafast Intramolecular Proton Transfer of Alizarin Investigated by Femtosecond Stimulated Raman SpectroscopyJen, Myungsam / Lee, Sebok / Jeon, Kooknam / Hussain, Shafqat / Pang, Yoonsoo et al. | 2017
- 4137
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Molecular Dynamics Simulation of Water Transport Mechanisms through Nanoporous Boron Nitride and Graphene MultilayersShahbabaei, Majid / Kim, Daejoong et al. | 2017
- 4145
-
Thermophysical Properties of Homologous Tetracyanoborate-Based Ionic Liquids Using Experiments and Molecular Dynamics SimulationsKoller, Thomas M. / Ramos, Javier / Schulz, Peter S. / Economou, Ioannis G. / Rausch, Michael H. / Fröba, Andreas P. et al. | 2017
- 4158
-
Dihydropteridine/Pteridine as a 2H+/2e– Redox Mediator for the Reduction of CO2 to Methanol: A Computational StudyLim, Chern-Hooi / Holder, Aaron M. / Hynes, James T. / Musgrave, Charles B. et al. | 2017
- 4168
-
Disruption of Hydrogen-Bonding Network Eliminates Water Anomalies Normally Observed on Cooling to Its Calorimetric Glass TransitionBorreguero, Jose M. / Mamontov, Eugene et al. | 2017
- 4174
-
Direct Measurement of the Angular Pair Correlation Coefficients in Molecular Liquids Using NMR. Benchmarking Force Fields for Atomistic SimulationsHeist, Leah M. / Poon, Chi-Duen / Samulski, Edward T. / Photinos, Demetri J. et al. | 2017
- 4184
-
Proton-Transfer-Driven Water Exchange Mechanism in the Na+ Solvation ShellHellström, Matti / Behler, Jörg et al. | 2017
- 4191
-
A Functional Approach to Solubility Parameter ComputationsHowell, Jason / Roesing, Miranda / Boucher, David et al. | 2017
- 4202
-
Hydrogen Bond Donor/Acceptor Cosolvent-Modified Choline Chloride-Based Deep Eutectic SolventsPandey, Ashish / Bhawna / Dhingra, Divya / Pandey, Siddharth et al. | 2017
- 4213
-
Special Pairs Are Decisive in the Autoionization and Recombination of WaterBai, Chen / Herzfeld, Judith et al. | 2017
- 4220
-
Surface Propensity of Atmospherically Relevant Amino Acids Studied by XPSMocellin, Alexandra / Gomes, Anderson Herbert de Abreu / Araújo, Oscar Cardoso / de Brito, Arnaldo Naves / Björneholm, Olle et al. | 2017
- 4226
-
How Solvent Dynamics Controls the Schlenk Equilibrium of Grignard Reagents: A Computational Study of CH3MgCl in TetrahydrofuranPeltzer, Raphael M. / Eisenstein, Odile / Nova, Ainara / Cascella, Michele et al. | 2017
- 4238
-
Organic-Gelatin-Free Nanocomposite Fricke Gel DosimeterMaeyama, Takuya / Fukunishi, Nobuhisa / Ishikawa, Kenichi L. / Fukasaku, Kazuaki / Fukuda, Shigekazu et al. | 2017
- 4247
-
Poly(l‑lysine)-Coated Liquid Crystal Droplets for Cell-Based Sensing ApplicationsSidiq, Sumyra / Prasad, G. V. R. Krishna / Mukhopadhaya, Arunika / Pal, Santanu Kumar et al. | 2017
- 4257
-
Reentrant Variation of Single-Chain Elasticity of Polyelectrolyte Induced by Monovalent SaltYu, Miao / Qian, Lu / Cui, Shuxun et al. | 2017
- 4265
-
Photocontrol of Clustering, Retaining, and Releasing of Microbeads Concomitant with Phototransformation of Supramolecular Architecture of Amphiphilic DiaryletheneSakaguchi, Akira / Higashiguchi, Kenji / Yotsuji, Hajime / Matsuda, Kenji et al. | 2017
- 4273
-
Insights on Water Dynamics in the Hygromorphic Phenomenon of Biopolymer FilmsMathesan, Santhosh / Rath, Amrita / Ghosh, Pijush et al. | 2017
- 4283
-
Structural and Topological Evolution in Si x Se1–x Glasses: Results from 1D and 2D 29Si and 77Se NMR SpectroscopyMarple, M. A. T. / Hung, I. / Gan, Z. / Sen, S. et al. | 2017
- 4293
-
High-Spin Polymers: Ferromagnetic Coupling of S = 1 Hexaazacyclophane Units up to a Pure S = 2 PolycyclophaneSkorka, Lukasz / Kurzep, Piotr / Chauviré, Timothée / Dubois, Lionel / Mouesca, Jean-Marie / Maurel, Vincent / Kulszewicz-Bajer, Irena et al. | 2017
- 4299
-
Molecular Dynamics Study of Morphology of Doped PEDOT: From Solution to Dry PhaseFranco-Gonzalez, Juan Felipe / Zozoulenko, Igor V. et al. | 2017
- 4308
-
How Competitive Interactions Affect the Self-Assembly of Confined Janus DumbbellsBordin, José Rafael / Krott, Leandro B. et al. | 2017