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GROMOS++ Software for the Analysis of Biomolecular Simulation Trajectories
GROMOS++ Software for the Analysis of Biomolecular Simulation Trajectories
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GROMOS++ Software for the Analysis of Biomolecular Simulation Trajectories

Eichenberger, Andreas P ; Allison, Jane R ; Dolenc, Jožica ; Geerke, Daan P ; Horta, Bruno A. C ; Meier, Katharina ; Oostenbrink, Chris ; Schmid, Nathan ; Steiner, Denise ; Wang, Dongqi ; van Gunsteren, Wilfred F

Journal of chemical theory and computation, 2011-10, Vol.7 (10), p.3379-3390 [Periódico revisado por pares]

United States: American Chemical Society

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2
A Fast and Interpretable Deep Learning Approach for Accurate Electrostatics-Driven pK a Predictions in Proteins
A Fast and Interpretable Deep Learning Approach for Accurate Electrostatics-Driven pK a Predictions in Proteins
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A Fast and Interpretable Deep Learning Approach for Accurate Electrostatics-Driven pK a Predictions in Proteins

Reis, Pedro B.P.S. ; Bertolini, Marco ; Montanari, Floriane ; Rocchia, Walter ; Machuqueiro, Miguel ; Clevert, Djork-Arné

Journal of chemical theory and computation, 2022-08, Vol.18 (8), p.5068-5078 [Periódico revisado por pares]

American Chemical Society

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3
Protein pK a Prediction by Tree-Based Machine Learning
Protein pK a Prediction by Tree-Based Machine Learning
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Protein pK a Prediction by Tree-Based Machine Learning

Chen, Ada Y ; Lee, Juyong ; Damjanovic, Ana ; Brooks, Bernard R

Journal of chemical theory and computation, 2022-04, Vol.18 (4), p.2673-2686 [Periódico revisado por pares]

American Chemical Society

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4
On the Nature of Bonding in Lone Pair···π-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations
On the Nature of Bonding in Lone Pair···π-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations
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On the Nature of Bonding in Lone Pair···π-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations

Ran, Jiong ; Hobza, Pavel

Journal of chemical theory and computation, 2009-04, Vol.5 (4), p.1180-1185 [Periódico revisado por pares]

United States: American Chemical Society

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5
Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with α and α+β Proteins
Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with α and α+β Proteins
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Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with α and α+β Proteins

Czaplewski, Cezary ; Kalinowski, Sebastian ; Liwo, Adam ; Scheraga, Harold A

Journal of chemical theory and computation, 2009-03, Vol.5 (3), p.627-640 [Periódico revisado por pares]

United States: American Chemical Society

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6
Multiple Low-Lying States for Compound I of P450cam and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations
Multiple Low-Lying States for Compound I of P450cam and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations
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Multiple Low-Lying States for Compound I of P450cam and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations

Chen, Hui ; Song, Jinshuai ; Lai, Wenzhen ; Wu, Wei ; Shaik, Sason

Journal of chemical theory and computation, 2010-03, Vol.6 (3), p.940-953 [Periódico revisado por pares]

United States: American Chemical Society

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7
Control of Multistability Through Local Sensitivity Analysis: Application to Cellular Decision-Making Networks
Control of Multistability Through Local Sensitivity Analysis: Application to Cellular Decision-Making Networks
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Control of Multistability Through Local Sensitivity Analysis: Application to Cellular Decision-Making Networks

Moreno-Morton, Rodrigo ; Franci, Alessio

IEEE control systems letters, 2023, Vol.7, p.373-378 [Periódico revisado por pares]

IEEE

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8
An RNA Molecular Switch: Intrinsic Flexibility of 23S rRNA Helices 40 and 68 5′-UAA/5′-GAN Internal Loops Studied by Molecular Dynamics Methods
An RNA Molecular Switch: Intrinsic Flexibility of 23S rRNA Helices 40 and 68 5′-UAA/5′-GAN Internal Loops Studied by Molecular Dynamics Methods
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An RNA Molecular Switch: Intrinsic Flexibility of 23S rRNA Helices 40 and 68 5′-UAA/5′-GAN Internal Loops Studied by Molecular Dynamics Methods

Réblová, Kamila ; Střelcová, Zora ; Kulhánek, Petr ; Beššeová, Ivana ; Mathews, David H ; Van Nostrand, Keith ; Yildirim, Ilyas ; Turner, Douglas H ; Šponer, Jiří

Journal of chemical theory and computation, 2010-03, Vol.6 (3), p.910-929 [Periódico revisado por pares]

United States: American Chemical Society

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9
PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pK a Predictions
PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pK a Predictions
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PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pK a Predictions

Olsson, Mats H. M ; Søndergaard, Chresten R ; Rostkowski, Michal ; Jensen, Jan H

Journal of chemical theory and computation, 2011-02, Vol.7 (2), p.525-537 [Periódico revisado por pares]

American Chemical Society

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10
Interval analysis of worst-case stationary moments for stochastic chemical reactions with uncertain parameters
Interval analysis of worst-case stationary moments for stochastic chemical reactions with uncertain parameters
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Interval analysis of worst-case stationary moments for stochastic chemical reactions with uncertain parameters

Sakurai, Yuta ; Hori, Yutaka

Automatica (Oxford), 2022-12, Vol.146, p.110647, Article 110647 [Periódico revisado por pares]

Elsevier Ltd

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