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Molecular Simulation Volume 38, 2012 - Issue 8-9: New Developments in Molecular Simulation
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Original Articles

Computer simulations of helix folding in homo- and heteropeptides

Gouri S. Jas Department of Chemistry, Biochemistry, and Institute of Biomedical Studies, Baylor University, Waco, TX, 76706, USA
&
Krzysztof Kuczera Department of Chemistry and Department of Molecular Biosciences, University of Kansas, 1251 Wescoe Hall Drive, Lawrence, KS, 66045, USACorrespondence[email protected]
Pages 682-694 | Received 17 Jan 2012, Accepted 27 Feb 2012, Published online: 04 Jul 2012

Citations (12)

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Bhupesh Goyal, Anil Kumar, Kinshuk Raj Srivastava & Susheel Durani. (2017) Scrutiny of chain-length and N-terminal effects in α-helix folding: a molecular dynamics study on polyalanine peptides. Journal of Biomolecular Structure and Dynamics 35:9, pages 1923-1935.
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Articles from other publishers (11)

Gouri S. Jas, Ed W. Childs, C. Russell Middaugh & Krzysztof Kuczera. (2021) Dissecting Multiple Pathways in the Relaxation Dynamics of Helix <==> Coil Transitions with Optimum Dimensionality Reduction. Biomolecules 11:9, pages 1351.
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Krzysztof Kuczera, Robert Szoszkiewicz, Jinyan He & Gouri S. Jas. (2021) Length Dependent Folding Kinetics of Alanine-Based Helical Peptides from Optimal Dimensionality Reduction. Life 11:5, pages 385.
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Gouri S. Jas, Ed W. Childs & Krzysztof Kuczera. (2019) Kinetic pathway analysis of an α-helix in two protonation states: Direct observation and optimal dimensionality reduction. The Journal of Chemical Physics 150:7.
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Gouri S. Jas & Krzysztof Kuczera. (2018) Deprotonation of a Single Amino Acid Residue Induces Significant Stability in an α-Helical Heteropeptide. The Journal of Physical Chemistry B 122:49, pages 11508-11518.
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Krzysztof Kuczera. (2017) Finding optimal paths through biomolecular mazes. Physics of Life Reviews 22-23, pages 77-78.
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Bhupesh Goyal, Kinshuk Raj Srivastava & Susheel Durani. (2016) Examination of the Effect of N‐terminal Diproline and Charged Side Chains on the Stabilization of Helical Conformation in Alanine–based Short Peptides: A Molecular Dynamics Study. ChemistrySelect 1:19, pages 6321-6327.
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Ferruccio Palazzesi, Matteo Salvalaglio, Alessandro Barducci & Michele Parrinello. (2016) Communication: Role of explicit water models in the helix folding/unfolding processes. The Journal of Chemical Physics 145:12, pages 121101.
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Gouri S. Jas, C. Russell Middaugh & Krzysztof Kuczera. (2016) Probing Selection Mechanism of the Most Favorable Conformation of a Dipeptide in Chaotropic and Kosmotropic Solution. The Journal of Physical Chemistry B 120:28, pages 6939-6950.
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Krzysztof Kuczera. 2015. Computational Peptidology. Computational Peptidology 15 41 .
Gouri S. Jas, Wendy A. Hegefeld, C. Russell Middaugh, Carey K. Johnson & Krzysztof Kuczera. (2014) Detailed Microscopic Unfolding Pathways of an α-Helix and a β-Hairpin: Direct Observation and Molecular Dynamics. The Journal of Physical Chemistry B 118:26, pages 7233-7246.
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Gouri S. Jas, C. Russell Middaugh & Krzysztof Kuczera. (2013) Non-Exponential Kinetics and a Complete Folding Pathway of an α-Helical Heteropeptide: Direct Observation and Comprehensive Molecular Dynamics. The Journal of Physical Chemistry B 118:2, pages 639-647.
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