Zobrazeno 1 - 10 of 280 pro vyhledávání: '"Peter J Ortoleva"'
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Akademický článek
B-cell epitope discovery: The first protein flexibility-based algorithm-Zika virus conserved epitope demonstration.
Autor: Daniel W Biner, Jason S Grosch, Peter J Ortoleva
Publikováno v: PLoS ONE, Vol 18, Iss 3, p e0262321 (2023)
Antibody-antigen interaction-at antigenic local environments called B-cell epitopes-is a prominent mechanism for neutralization of infection. Effective mimicry, and display, of B-cell epitopes is key to vaccine design. Here, a physical approach is ev
Externí odkaz: https://doaj.org/article/3bb9217880af499fb0af2104e0195d76
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2
Solution-Mediated Annealing Pathways Are Critical for Supramolecular Ordering of Complex Macrocycles at Surfaces
Autor: Amar H. Flood, Jing Yang, Krishnan Raghavachari, Riley D. Mortensen, James R. Dobscha, Steven L. Tait, Sibali Debnath, Henry D. Castillo, Peter J. Ortoleva, Colleen Q. Trainor
Publikováno v: The Journal of Physical Chemistry C. 124:6689-6699
Self-organizations of supramolecular assemblies at surfaces typically achieve highly-ordered two-dimensional packing structures due to the negotiation of various intermolecular interactions into a ...
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2b25889fd0e6c7df1c4c3e62cbf6b1b2
https://doi.org/10.1021/acs.jpcc.9b11867
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3
Understanding the Origin of 2D Self-Assembly of Tricarbazole Macrocycles: An Integrated Quantum Mechanical/Molecular Dynamics Study
Autor: Sibali Debnath, Krishnan Raghavachari, Peter J. Ortoleva, Jing Yang
Publikováno v: The Journal of Physical Chemistry C. 123:17616-17623
The intermolecular interactions underlying self-assembly are important for designing supramolecular architectures with defined function and composition over various length scales. Here, an integrated quantum mechanical/molecular dynamics (QM/MD) appr
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1a3c95fa797403962e424d357e7d4033
https://doi.org/10.1021/acs.jpcc.9b04290
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6
B-Cell Epitope Discovery: The First Protein Flexibility-Based Algorithm – Zika Virus Conserved Epitope Demonstration
Autor: Jason S. Grosch, Peter J. Ortoleva, Daniel W. Biner
Antibody-antigen interaction – at antigenic local environments called B-cell epitopes – is a prominent mechanism for neutralization of infection. Effective mimicry, and display, of B-cell epitopes is key to vaccine design. Here, a physical approa
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f2ab4a5fcec17d2bd77fe2c7962532c5
https://doi.org/10.26434/chemrxiv.12834977.v2
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7
Multiscale Molecular Dynamics Approach to Energy Transfer in Nanomaterials
Autor: Yuriy V. Sereda, Peter J. Ortoleva, John M. Espinosa-Duran, Andrew Abi-Mansour
Publikováno v: Journal of Chemical Theory and Computation. 14:916-928
After local transient fluctuations are dissipated, in an energy transfer process, a system evolves to a state where the energy density field varies slowly in time relative to the dynamics of atomic collisions and vibrations. Furthermore, the energy d
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::978e364ee4d5926d90575a7e64e671d1
https://doi.org/10.1021/acs.jctc.7b00702
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8
Amphiphile self-assembly dynamics at the solution-solid interface reveal asymmetry in head/tail desorption
Autor: Krishnan Raghavachari, Mu-Hyun Baik, Brandon E. Hirsch, James R. Dobscha, Daniel C. Ashley, Henry D. Castillo, Samantha R. Schrecke, Steven L. Tait, Amar H. Flood, Sibali Debnath, John M. Espinosa-Duran, Peter J. Ortoleva
Publikováno v: Chemical Communications. 54:10076-10079
Amphiphilic alkoxybenzonitriles (ABNs) of varying chain length are studied at the solution/graphite interface to analyze dynamics of assembly. Competitive self-assembly between ABNs and alkanoic acid solvent is shown by scanning tunneling microscopy
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::886331c5e640e6fa207664a8f3fa4d7e
https://doi.org/10.1039/c8cc04465a
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9
Reverse Coarse-Graining for Equation-Free Modeling: Application to Multiscale Molecular Dynamics
Autor: Andrew Abi Mansour, Peter J. Ortoleva
Publikováno v: Journal of Chemical Theory and Computation. 12:5541-5548
Constructing atom-resolved states from low-resolution data is of practical importance in many areas of science and engineering. This problem is addressed in this article in the context of multiscale factorization methods for molecular dynamics. These
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0680b240a4c0f9e7de3abfef41219e86
https://doi.org/10.1021/acs.jctc.6b00348
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10
ProtoMD: A prototyping toolkit for multiscale molecular dynamics
Autor: Endre Somogyi, Peter J. Ortoleva, Andrew Abi Mansour
Publikováno v: Computer Physics Communications. 202:337-350
ProtoMD is a toolkit that facilitates the development of algorithms for multiscale molecular dynamics (MD) simulations. It is designed for multiscale methods which capture the dynamic transfer of information across multiple spatial scales, such as th
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7773924797cedcfe8acfadc75ca48e40
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