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- Currently displaying 101 - 120 of 703 publications
Side-Chain Polarity Modulates the Intrinsic Conformational Landscape of Model Dipeptides
The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter
(2021)
125
5809
(doi: 10.1021/acs.jpcb.1c02412)
Surface Chirality Influences Molecular Rotation upon Desorption.
Phys Rev Lett
(2021)
126
166101
Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization.
The journal of physical chemistry. A
(2021)
125
3776
(doi: 10.1021/acs.jpca.1c00903)
Development of ReaxFF Reactive Force Field for Aqueous Iron-Sulfur Clusters with Applications to Stability and Reactivity in Water
Journal of Chemical Information and Modeling
(2021)
61
1204
(doi: 10.1021/acs.jcim.0c01292)
Energy Landscapes for Electronic Structure
J Chem Theory Comput
(2020)
17
151
(doi: 10.1021/acs.jctc.0c00772)
Optimal dimensionality reduction of Markov chains using graph transformation.
Journal of Chemical Physics
(2020)
153
244108
(doi: 10.1063/5.0025174)
Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical Applications
J Chem Theory Comput
(2020)
17
497
(doi: 10.1021/acs.jctc.0c01043)
Rare events and first passage time statistics from the energy landscape.
The Journal of chemical physics
(2020)
153
134115
(doi: 10.1063/5.0016244)
Energy Landscape for the Membrane Fusion Pathway in Influenza A Hemagglutinin From Discrete Path Sampling.
Frontiers in chemistry
(2020)
8
575195
(doi: 10.3389/fchem.2020.575195)
Fragility and correlated dynamics in supercooled liquids.
The Journal of Chemical Physics
(2020)
153
124501
(doi: 10.1063/5.0015091)
Archetypal landscapes for deep neural networks.
Proceedings of the National Academy of Sciences of USA
(2020)
117
21857
(doi: 10.1073/pnas.1919995117)
Protein energy landscape exploration with structure-based models
Curr Opin Struct Biol
(2020)
64
145
(doi: 10.1016/j.sbi.2020.07.003)
Improving double-ended transition state searches for soft-matter systems.
Journal of Chemical Physics
(2020)
153
034104
(doi: 10.1063/5.0011829)
A well-behaved theoretical framework for ReaxFF reactive force fields
Journal of Chemical Physics
(2020)
153
021102
(doi: 10.1063/5.0013906)
Efficient and exact sampling of transition path ensembles on Markovian networks
The Journal of Chemical Physics
(2020)
153
024121
(doi: 10.1063/5.0012128)
Energy Landscapes of Deoxyxylo- A nd Xylo-Nucleic Acid Octamers
The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter
(2020)
124
4062
(doi: 10.1021/acs.jpcb.0c01420)
From sticky-hard-sphere to Lennard-Jones-type clusters.
Phys Rev E
(2020)
97
043309
(doi: 10.1103/physreve.97.043309)
Defining, Calculating, and Converging Observables of a Kinetic Transition Network.
Journal of Chemical Theory and Computation
(2020)
16
2661
(doi: 10.1021/acs.jctc.9b01211)
Perspective: New Insights From Loss Function Landscapes of Neural Networks
Machine Learning: Science and Technology
(2020)
1
023002
(doi: 10.1088/2632-2153/ab7aef)
