1-20 of 1138
Free energy landscapes
Close
Save search
Follow your search
Access your saved searches in your account
Close Modal
Sort by
Journal Articles

Toward a structural identification of metastable molecular conformations

Simon Lemcke, Jörn H. Appeldorn, Michael Wand, Thomas Speck
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114105 (2023)
https://doi.org/10.1063/5.0164145
Published: September 2023
View article titled, Toward a structural identification of metastable molecular conformations
Open the PDF for Toward a structural identification of metastable molecular conformations in another window
Includes: Supplementary data
Journal Articles

Critical behavior in a chiral molecular model

Pablo M. Piaggi, Roberto Car, Frank H. Stillinger, Pablo G. Debenedetti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114502 (2023)
https://doi.org/10.1063/5.0161732
Published: September 2023
View article titled, Critical behavior in a chiral molecular model
Open the PDF for Critical behavior in a chiral molecular model in another window
Journal Articles

From molecular sieving to gas effusion through nanoporous 2D graphenes: Comparison between analytical predictions and molecular simulations

Juncheng Guo, Guillaume Galliero, Romain Vermorel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 084701 (2023)
https://doi.org/10.1063/5.0161980
Published: August 2023
View article titled, From molecular sieving to gas effusion through nanoporous 2D graphenes: Comparison between analytical predictions and molecular simulations
Open the PDF for From molecular sieving to gas effusion through nanoporous 2D graphenes: Comparison between analytical predictions and molecular simulations in another window
Includes: Supplementary data
Journal Articles

Direct evidence on the crossover from BCC to FCC stability: A lattice-based aggregation-volume-bias Monte Carlo approach to polymorphism

Bin Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 071102 (2023)
https://doi.org/10.1063/5.0165492
Published: August 2023
View article titled, Direct evidence on the crossover from BCC to FCC stability: A lattice-based aggregation-volume-bias Monte Carlo approach to polymorphism
Open the PDF for Direct evidence on the crossover from BCC to FCC stability: A lattice-based aggregation-volume-bias Monte Carlo approach to polymorphism in another window
Journal Articles

Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations

Austin O. Atsango, Tobias Morawietz, Ondrej Marsalek, Thomas E. Markland
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 074101 (2023)
https://doi.org/10.1063/5.0162066
Published: August 2023
View article titled, Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations
Open the PDF for Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations in another window
Includes: Supplementary data
Journal Articles

Effects of sequence-dependent non-native interactions in equilibrium and kinetic folding properties of knotted proteins

João N. C. Especial, Patrícia F. N. Faísca
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 065101 (2023)
https://doi.org/10.1063/5.0160886
Published: August 2023
View article titled, Effects of sequence-dependent non-native interactions in equilibrium and kinetic folding properties of knotted proteins
Open the PDF for Effects of sequence-dependent non-native interactions in equilibrium and kinetic folding properties of knotted proteins in another window
Journal Articles

An exploration of machine learning models for the determination of reaction coordinates associated with conformational transitions

Nawavi Naleem, Charlles R. A. Abreu, Krzysztof Warmuz, Muchen Tong, Serdal Kirmizialtin, Mark E. Tuckerman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 034102 (2023)
https://doi.org/10.1063/5.0147597
Published: July 2023
View article titled, An exploration of machine learning models for the determination of reaction coordinates associated with conformational transitions
Open the PDF for An exploration of machine learning models for the determination of reaction coordinates associated with conformational transitions in another window
Includes: Supplementary data
Journal Articles

Combining particle and field-theoretic polymer models with multi-representation simulations

Joshua Lequieu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 244902 (2023)
https://doi.org/10.1063/5.0153104
Published: June 2023
View article titled, Combining particle and field-theoretic polymer models with multi-representation simulations
Open the PDF for Combining particle and field-theoretic polymer models with multi-representation simulations in another window
Journal Articles

Multistep molecular mechanisms of Aβ16-22 fibril formation revealed by lattice Monte Carlo simulations

Phuong H. Nguyen, Philippe Derreumaux
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 235101 (2023)
https://doi.org/10.1063/5.0149419
Published: June 2023