Results 251 to 260 of about 551,885 (316)

clusttraj: A Solvent-Informed Clustering Tool for Molecular Modeling. [PDF]

J Chem Theory Comput
Ribeiro RB, Cezar HM.
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Synthesis, Characterization and Molecular Modeling of Novel Oxoethyl methacrylate Polymers. [PDF]

ACS Omega
Kayacık Bi̇li̇r S, Çankaya N, Kebi̇roğlu MH.   +2 more
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Natural <i>versus</i> organophilized smectites as drug adsorbents: experiment and molecular modeling. [PDF]

RSC Adv
Tokarský J, Peikertová P, Výšková K, Davidová M, Vallová S.   +4 more
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Synthesis, Characterization, Antimicrobial Activity and Molecular Modeling Studies of Novel Indazole-Benzimidazole Hybrids. [PDF]

Antibiotics (Basel)
Er-Raqioui R, Roudani S, El Houssni I, Gumede NJ, Sert Y, Mendes RF, Chernyshov D, Paz FAA, Cavaleiro JAS, Faustino MDAF, El Mostapha R, Abouricha S, Karrouchi K, Neves MDGPMS, Moura NMM.   +14 more
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Thermodynamic principles of enzymatic regulation in biomolecular condensates from reaction-coupled molecular modeling

Lavagna E, Delfino F, Koniukov G, Paloni M, Ciandrini L, Barducci A.   +5 more
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Molecular Modelling

Molecular BioSystems, 2006
This is chapter 3 of the book Structure Based Drug Discovery (Edited by Roderick E. Hubbard) which forms part of the RSC Biomolecular Sciences series. More information about this book and the whole series is available from www.rsc.org/biomolecularsciences, email: or the RSC Sales team(sales@rsc.org).
Xavier, Barril, Robert, Soliva
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Lipophilicity in Molecular Modeling

Pharmaceutical Research, 1996
The molecular lipophilicity potential (MLP) offers a three-dimensional representation of lipophilicity, a molecular property encoding intermolecular recognition and intramolecular interactions.The interest and applications of the MLP in molecular modeling are varied, as illustrated here.The MLP is a major tool to assess the dependence of lipophilicity ...
Testa, Bernard, Carrupt, Pierre-Alain, Gaillard, Patrick, Billois, F., Weber, P.   +4 more
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Molecular modelling and molecular dynamics of CFTR

Cellular and Molecular Life Sciences, 2016
The cystic fibrosis transmembrane conductance regulator (CFTR) protein is a member of the ATP-binding cassette (ABC) transporter superfamily that functions as an ATP-gated channel. Considerable progress has been made over the last years in the understanding of the molecular basis of the CFTR functions, as well as dysfunctions causing the common genetic
Isabelle, Callebaut, Brice, Hoffmann, Pierre, Lehn, Jean-Paul, Mornon   +3 more
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Molecular modelling of entanglement

Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences, 2003
The modelling of molecular entanglement in polymeric materials is an old problem, and has evolved gradually over the last 60 years, with two key approaches: the network model of Green & Tobolsky, and the tube model of Edwards and de Gennes. We will show that these models can be merged together in a straightforward manner.
Masao, Doi, Jun-ichi, Takimoto
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