Molecular enhanced sampling with autoencoders: On‐the‐fly collective variable discovery and accelerated free energy landscape exploration (English)
- New search for: Chen, Wei
- New search for: Ferguson, Andrew L.
- New search for: Chen, Wei
- New search for: Ferguson, Andrew L.
In:
Journal of Computational Chemistry
;
39
, 25
;
2079-2102
;
2018
- Article (Journal) / Electronic Resource
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Title:Molecular enhanced sampling with autoencoders: On‐the‐fly collective variable discovery and accelerated free energy landscape exploration
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Contributors:Chen, Wei ( author ) / Ferguson, Andrew L. ( author )
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Published in:Journal of Computational Chemistry ; 39, 25 ; 2079-2102
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Publisher:
- New search for: John Wiley & Sons, Inc.
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Publication date:2018-09-30
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Size:24 pages
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ISSN:
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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:English
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Keywords:
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Source:
Table of contents – Volume 39, Issue 25
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.
- 2033
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Issue Information| 2018
- 2039
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Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital methodNakata, Hiroya / Fedorov, Dmitri G. et al. | 2018
- 2051
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Why different water models predict different structures under 2D confinementDix, James / Lue, Leo / Carbone, Paola et al. | 2018
- 2060
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Reduction of OH vibrational frequencies in amino acids by positron attachmentSugiura, Yutaro / Suzuki, Kento / Takayanagi, Toshiyuki / Kita, Yukiumi / Tachikawa, Masanori et al. | 2018
- 2067
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A systematic benchmarking of computational vibrational spectroscopy with DFTB3: Normal mode analysis and fast Fourier transform dipole autocorrelation functionInakollu, V. S. Sandeep / Yu, Haibo et al. | 2018
- 2079
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Molecular enhanced sampling with autoencoders: On‐the‐fly collective variable discovery and accelerated free energy landscape explorationChen, Wei / Ferguson, Andrew L. et al. | 2018
- 2103
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Spin State Energetics of VGen−/0 (n = 5–7) Clusters and New Assignments of the Anion Photoelectron SpectraTran, Van Tan / Tran, Quoc Tri et al. | 2018
- 2110
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Parallelization of CPPTRAJ enables large scale analysis of molecular dynamics trajectory dataRoe, Daniel R. / Cheatham, Thomas E. III et al. | 2018
- 2118
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Pytim: A python package for the interfacial analysis of molecular simulationsSega, Marcello / Hantal, György / Fábián, Balázs / Jedlovszky, Pál et al. | 2018
- 2126
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Implementing dimer metadynamics using gromacsNava, M. et al. | 2018
- 2133
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CONDON 3.0: An Updated Software Package for Magnetochemical Analysis‐All the Way to Polynuclear Actinide ComplexesSpeldrich, Manfred / van Leusen, Jan / Kögerler, Paul et al. | 2018
- C1
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Cover Image, Volume 39, Issue 25| 2018