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Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development
Processes, 2020 Molecular dynamics (MD) simulations have become increasingly useful in the modern drug development process. In this review, we give a broad overview of the current application possibilities of MD in drug discovery and pharmaceutical development. Starting
O. Salo-Ahen +18 more
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Dynamics of Molecular Crystals [PDF]
, 1986 This chapter illustrates the dynamics of molecular crystals. The intramolecular vibrations and intermolecular vibrations (usually called lattice vibrations) are discussed. Because the chapter deals with molecules, two types of lattice vibrations can be distinguished; translational and rotational. In order to describe these motions, the potential energy
Briels, W.J. +2 more
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Scientific Reports, 2018 Glucocorticoid receptor (GR) is a hormone-activated transcription regulatory protein involved in metabolism as well as adrenocortical responses to psychosocial stress.
Sho Oasa +5 more
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From molecular dynamics to Brownian dynamics [PDF]
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2014 Three coarse-grained molecular dynamics (MD) models are investigated with the aim of developing and analysing multi-scale methods which use MD simulations in parts of the computational domain and (less detailed) Brownian dynamics (BD) simulations in the remainder of the domain. The first MD model is formulated in one spatial dimension.
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A unified formulation of the constant temperature molecular dynamics methods
, 1984 Three recently proposed constant temperature molecular dynamics methods by: (i) Nose (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 48, 1818 (1982)], and Evans and Morriss [Chem. Phys.
S. Nosé
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Symplectic reduction and topology for applications in classical molecular dynamics [PDF]
, 1992 This paper aims to introduce readers with backgrounds in classical molecular dynamics to some ideas in geometric mechanics that may be useful. This is done through some simple but specific examples: (i) the separation of the rotational and internal ...
Lin, F. J., Marsden, J. E.
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Scientific Reports, 2017 Glucocorticoid receptor (GRα) is a well-known ligand-dependent transcription-regulatory protein. The classic view is that unliganded GRα resides in the cytoplasm, relocates to the nucleus after ligand binding, and then associates with a specific DNA ...
Manisha Tiwari +4 more
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BMC International Health and Human Rights, 2017 Background Traditional media and the internet are crucial sources of health information. Media can significantly shape public opinion, knowledge and understanding of emerging and endemic health threats.
Jessica S. Schwind +7 more
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Laser scanning reflection-matrix microscopy for aberration-free imaging through intact mouse skull
Nature Communications, 2020 Microscopic imaging of the brain usually requires thinning of the skull, as it causes complex aberration. Here, the authors introduce a label-free imaging modality termed laser scanning reflection-matrix microscopy, which allows for correcting these ...
Seokchan Yoon +4 more
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OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
bioRxiv, 2016 OpenMM is a molecular dynamics simulation toolkit with a unique focus on extensibility. It allows users to easily add new features, including forces with novel functional forms, new integration algorithms, and new simulation protocols.
P. Eastman +12 more
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