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MOLECULAR DYNAMICS IN HYPERSPHERICAL COORDINATES.

• Authors : FREIXAS LEMUS, V. M.¹; MESA, A. MARTÍNEZ¹; PIÑA, L. URANGA¹

Subjects: MOLECULAR dynamics; HYPERSPHERICAL method; SPHERICAL coordinates

• Source: Revista Cubana de Física. 2014, Vol. 31 Issue 2, p110-113. 4p.

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Agricola

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Molecular models should not be published without the corresponding atomic coordinates.

• Authors : Graham, Stephen C.¹; Nagar, Bhushan²; Privé, Gilbert G.³

Subjects: *MOLECULAR dynamics; *COORDINATES; *SPHINGOLIPIDOSES

• Source: Proceedings of the National Academy of Sciences of the United States of America. 6/4/2019, Vol. 116 Issue 23, p11099-11100. 2p.

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SHAKE and the exact constraint satisfaction of the dynamics of semi-rigid molecules in Cartesian coordinates, 1973–1977.

• Authors : Macuglia, Daniele

Subjects: CARTESIAN coordinates; MOLECULAR dynamics; COMPUTATIONAL physicsCICCOTTI, Giovanni

• Source: Archive for History of Exact Sciences; Jul2023, Vol. 77 Issue 4, p345-371, 27p

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A novel multiscale scheme to accelerate atomistic simulations of bio-macromolecules by adaptively driving coarse-grained coordinates.

• Authors : Wu, Kai; Xu, Shun; Wan, Biao

Subjects: BIOMACROMOLECULES; MOLECULAR dynamics; PROTEIN folding

• Source: Journal of Chemical Physics; 3/21/2020, Vol. 152 Issue 11, p1-12, 12p, 3 Diagrams, 2 Charts, 2 Graphs

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Some studies on generalized coordinate sets for polyatomic molecules.

• Authors : Wenjin Li; Ao Ma

Subjects: CARTESIAN coordinates; POLYATOMIC molecules; MOLECULAR dynamics

• Source: Journal of Chemical Physics; 2015, Vol. 143 Issue 22, p1-11, 11p, 5 Diagrams

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Quantum dynamics of the H+CH4→H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates.

• Authors : Schiffel, Gerd; Manthe, Uwe

Subjects: QUANTUM theory; QUANTUM chemistry; CURVILINEAR coordinates

• Source: Journal of Chemical Physics; Feb2010, Vol. 132 Issue 8, p084103, 10p, 3 Diagrams, 4 Charts, 5 Graphs

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Correction: Molecular dynamics studies of ionic liquid-surface interactions for electrospray thrusters.

• Authors : Bendimerad, Rafid; Laws, Nicholas; Petro, Elaine

Subjects: DISTRIBUTION (Probability theory); MOLECULAR dynamics; CARTESIAN coordinates

• Source: Journal of Electric Propulsion; 10/14/2024, Vol. 3 Issue 1, p1-6, 6p

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Numeric kinetic energy operators for molecules in polyspherical coordinates.

• Authors : Sadri, Keyvan; Lauvergnat, David; Gatti, Fabien

Subjects: NUMERICAL analysis; OPERATOR theory; SCHRODINGER equation

• Source: Journal of Chemical Physics; 6/21/2012, Vol. 136 Issue 23, p234112, 10p, 2 Diagrams, 6 Charts, 2 Graphs

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MP‐NeRF: A massively parallel method for accelerating protein structure reconstruction from internal coordinates.

• Authors : Alcaide, Eric; Biderman, Stella; Telenti, Amalio

Subjects: PROTEIN structure; MOLECULAR dynamics; PYTHON programming language

• Source: Journal of Computational Chemistry; Jan2022, Vol. 43 Issue 1, p74-78, 5p

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