*  Theoretical and Computational Chemistry - Study - Cardiff University
... advanced methods of molecular dynamics simulation and importance sampling, thermal and electronic transport calculations, ... together with further colleagues applying modelling methods. ...
  http://www.cardiff.ac.uk/study/postgraduate/research/programmes/area/theoretical-and-computational-chemistry
*  Computational Chemistry and Molecular Modeling Support Group
... Services. The Computational Chemistry and Molecular Modeling ... Computational Chemistry and Molecular Modeling Support Group * Shared and Core Facilities * Computational Chemistry and ... Quantum mechanical (QM) or molecular mechanical (MM) calculations to evaluate the importance of residues in and around active ... the group is able to develop structures that mimic the behavior of molecules or molecular reactions. Background. Types of ...
  https://www.niehs.nih.gov/research/atniehs/facilities/compmole/
*  IJMS | Free Full-Text | Dynamic Structure-Based Pharmacophore Model Development: A New and Effective Addition in the Histone...
Molecular docking of these hits reduced the false positives and identified two potential compounds to be used in future HDAC8 ... In an effort to facilitate the future discovery of HDAC8 inhibitors, we developed two pharmacophore models containing six and ... Active site complimenting structure-based pharmacophore models were developed using Discovery Studio 2.5 program and validated ... were clustered based on single-linkage method and representative structures were taken to be used in the pharmacophore model ...
  http://www.mdpi.com/1422-0067/12/12/9440
*  Computational Chemistry Highlights: November 2014
An Atomistic Fingerprint Algorithm for Learning Ab Initio Molecular Force Fields * Molecular Rift: Virtual Reality for Drug ... Using some smaller models and the B97-D functional, they argue that the displacement, which is substantially larger than the ... So, they performed molecular dynamics computations with the ONIOM approach using M06-2x/6-31G* for Reaction 1 and 53 THF ... First they optimized the structure of model compound 2 at B3LYP/6-31G(d) (Shown in Figure 1a). Then using this fixed geometry, ...
  http://www.compchemhighlights.org/2014/11/
*  Use of non-crystallographic symmetry in protein structure refinement
Department of Cell and Molecular BiologyStructural Molecular Biology Search outside of DiVA. GoogleGoogle Scholar. ... when applied to non-crystallographically related protein models, are able to discriminate between significant differences and ' ... Department of Cell and Molecular Biology, Structural Molecular Biology. ... Department of Cell and Molecular Biology. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Faculty of Science ...
  http://uu.diva-portal.org/smash/record.jsf?pid=diva2:108035
*  Molecular Orbital Study of the Conformation of Histamine: the Isolated Molecule and Solvent Effect | Molecular Pharmacology
... of nicotinic acetylcholine receptor positive allosteric modulators revealed by mutagenesis and a revised structural model ... Molecular Orbital Study of the Conformation of Histamine: the Isolated Molecule and Solvent Effect. B. PULLMAN and J. PORT ... Molecular Orbital Study of the Conformation of Histamine: the Isolated Molecule and Solvent Effect. B. PULLMAN and J. PORT ... Molecular Orbital Study of the Conformation of Histamine: the Isolated Molecule and Solvent Effect. B. PULLMAN and J. PORT ...
  http://molpharm.aspetjournals.org/content/10/2/360
*  Three dimensional shape comparison of flexible proteins using the local-diameter descriptor
Molecular Beacon Aptamers for Protein Monitoring in Real-Time and in Homogeneous Solutions. Cao, Zehui; Suljak, Steven W.; ... Most phylogenetic models of protein evolution assume that sites are independent and identically distributed. Interactions ... What's in a Likelihood? Simple Models of Protein Evolution and the Contribution of Structurally Viable Reconstructions to the ... Biochemistry matters. Kornberg, Arthur // Nature Structural & Molecular Biology;Jun2004, Vol. 11 Issue 6, p493 Discusses the ...
  http://connection.ebscohost.com/c/articles/42634732/three-dimensional-shape-comparison-flexible-proteins-using-local-diameter-descriptor
*  An Efficient Null Model for Conformational Fluctuations in Proteins - DTU Orbit
However, molecular dynamics simulations are computationally costly and therefore are often limited to comparatively short ... An Efficient Null Model for Conformational Fluctuations in Proteins. Publication: Research - peer-review › Journal article - ... Formulation of probabilistic models of protein structure in atomic detail using the reference ratio method. Publication: ... Equilibrium simulations of proteins using molecular fragment replacement and NMR chemical shifts. Publication: Research - peer- ...
  http://orbit.dtu.dk/en/publications/an-efficient-null-model-for-conformational-fluctuations-in-proteins
*  A Single P-loop Glutamate Point Mutation to either Lysine or Arginine Switches the Cation-Anion Selectivity of the CNGA2...
B) A schematic model of the proposed topology of the channel pore of the cation-selective WT olfactory CNGA2 channel, showing ... The structure of the potassium channel: molecular basis of K+ conduction and selectivity. Science. 280:69-77. ... The overall hypothetical model for these selectivity effects in the CNGA2 channels is given in Fig. 11, which schematically ... C) An analogous schematic model of the proposed topology of the anion-selective E0′K or E0′R olfactory CNGA2 channel, with the ...
  http://jgp.rupress.org/content/127/4/375
*  "Beta Atomic Contacts: Identifying Critical Specific Contacts in Protei" by Qian Lu, Chu Hong HOI et al.
β contacts thus provide a new model for more precise description of atomic organization in protein quaternary structures than ... Specific binding between proteins plays a crucial role in molecular functions and biological processes. Protein binding ... Specific binding between proteins plays a crucial role in molecular functions and biological processes. Protein binding ... β contacts thus provide a new model for more precise description of atomic organization in protein quaternary structures than ...
  http://ink.library.smu.edu.sg/sis_research/2296/
*  Molecular model - Wikipedia
Molecular design software Molecular graphics Molecular modelling Ribbon diagram Software for molecular mechanics modeling Space ... The creation of mathematical models of molecular properties and behaviour is molecular modelling, and their graphical depiction ... Molecular graphics has replaced some functions of physical molecular models, but physical kits continue to be very popular and ... Molecular models have inspired molecular graphics, initially in textbooks and research articles and more recently on computers ...
  https://en.wikipedia.org/wiki/Molecular_model
*  Molecular modelling - Wikipedia
... nanostructures modeling Molecular design software Molecular engineering Molecular graphics Molecular model Molecular modeling ... Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. ... The common feature of molecular modelling methods is the atomistic level description of the molecular systems. This may include ... or explicitly modelling electrons of each atom (a quantum chemistry approach). Molecular mechanics is one aspect of molecular ...
  https://en.wikipedia.org/wiki/Molecular_modelling
*  Molecular models of DNA - Wikipedia
Molecular modeling of RNA polymerase. Molecular modeling of a bacterial DNA primase template. Molecular modeling of DNA ... Molecular modeling of DNA repair Animated skeletal model of A-DNA. Simplified models of chromatin. Simplified model of ... The DNA model shown (far right) is a space-filling, or CPK, model of the DNA double helix. Animated molecular models, such as ... DNA spacefilling molecular model A model of a designed DNA tetrahedron. 15 m long DNA model, Naturalis Biodiversity Center ...
  https://en.wikipedia.org/wiki/Molecular_models_of_DNA
*  Molecular Modelling Toolkit - Wikipedia
... which performs common tasks in molecular modelling. The Molecular Modeling Toolkit is a library that implements common ... Konrad Hinsen, The Molecular Modeling Toolkit: A New Approach to Molecular Simulations, As of 28 April 2011[update], MMTK ... "The Molecular Modeling Toolkit: A New Approach to Molecular Simulations". J. Comp. Chem. 21 (2): 79-85. doi:10.1002/(SICI)1096- ... The Molecular Modelling Toolkit (MMTK) is an open-source software package written in Python, ...
  https://en.wikipedia.org/wiki/Molecular_Modelling_Toolkit
*  Molecular Modeling Database - Wikipedia
The Molecular Modeling Database (MMDB) is a database of experimentally determined three-dimensional biomolecular structures and ...
  https://en.wikipedia.org/wiki/Molecular_Modeling_Database
*  Monte Carlo molecular modeling - Wikipedia
... physics List of software for Monte Carlo molecular modeling Software for molecular mechanics modeling Bond fluctuation model ... Monte Carlo molecular modeling is the application of Monte Carlo methods to molecular problems. These problems can also be ... modeled by the molecular dynamics method. The difference is that this approach relies on equilibrium statistical mechanics ... An additional advantage is that some systems, such as the Ising model, lack a dynamical description and are only defined by an ...
  https://en.wikipedia.org/wiki/Monte_Carlo_molecular_modeling
*  Molecular modeling on GPUs - Wikipedia
Molecular modeling on GPU is the technique of using a graphics processing unit (GPU) for molecular simulations. In 2007, NVIDIA ... Quantum chemistry calculations and molecular mechanics simulations (molecular modeling in terms of classical mechanics) are ... 2008). "GPU acceleration of cutoff pair potentials for molecular modeling applications". In CF'08: Proceedings of the 2008 ... "Accelerating molecular modeling applications with graphics processors". Journal of Computational Chemistry. 28 (16): 2618-2640 ...
  https://en.wikipedia.org/wiki/Molecular_modeling_on_GPUs
*  Inspiration: Vintage Molecular Models | Apartment Therapy
... but we can't help loving the look of these vintage molecular models ... but we can't help loving the look of these vintage molecular models. We first spotted them at our friend Jeremy's pad when we ...
  https://www.apartmenttherapy.com/inspiration-vintage-molecular-88643
*  Molecular Models by Maggie Hathcoat on Prezi
Transcript of Molecular Models. Molecular Models. enzymes. sugars. dehydration synthesis. hydrolysis. peptide bond. glycosidic ...
  https://prezi.com/r85ljj2vpwx3/molecular-models/
*  Molecular modeling and simulation | Open Library
Molecular modeling and simulation by Tamar Schlick; 1 edition; First published in 2010; Subjects: Models, Computer simulation, ... Molecular modeling and simulation an interdisciplinary guide 2nd ed. Tamar Schlick Published 2010 by Springer in New York . ... Are you sure you want to remove Molecular modeling and simulation from your list? ... Citation ,publisher = Springer ,ol = 25101280M ,publication-place = New York ,title = Molecular modeling and simulation ,url = ...
  https://openlibrary.org/works/OL16282642W/Molecular_modeling_and_simulation
*  Orbit Molecular Models Kit | Carolina.com
Students can construct models of water, carbon dioxide, hydrogen chloride, and more. Includes a teacher manual and student ... Orbit Molecular Models Kit. Item # 840222 *bvseo_sdk, java_sdk, bvseo-4.0.0 ... This package contains 12 model sets in one. Students can construct models of water, carbon dioxide, hydrogen chloride, and more ... This package contains 12 model sets in one. Students can construct models of water, carbon dioxide, hydrogen chloride, and more ...
  https://www.carolina.com/cochranes-molecular-models/orbit-molecular-models-kit/840222.pr
*  Molecular Modeling of Chemoreceptor:Ligand Interactions | SpringerLink
Molecular Modeling of Chemoreceptor:Ligand Interactions. In: Manson M. (eds) Bacterial Chemosensing. Methods in Molecular ... MacKerell AD, Bashford D, Bellott M, Dunbrack RL, Evanseck JD et al (1998) All-atom empirical potential for molecular modeling ... Vainio MJ, Puranen JS, Johnson MS (2009) ShaEP: molecular overlay based on shape and electrostatic potential. J Chem Inf Model ... Similar computational strategies can be used for the molecular modeling of a series of ligand:protein receptor interactions. ...
  https://link.springer.com/protocol/10.1007/978-1-4939-7577-8_28
*  Molecular modeling of antigenic peptide
... S. Ramakrishnan ramakris at podunk.cps.msu.edu Wed May 26 14:10:50 EST 1993 *Previous ... I am interested in molecular modeling of Antigenic peptide of M Leprae and its interaction with T cell CD4+ with the MHCII ... Is the structure of MHCII known with the coordinates so that this input can be used to model and study the interaction between ...
  http://www.bio.net/bionet/mm/immuno/1993-May/000371.html
*  new links in molecular modeling
... arthur roberts arthurr at WSUNIX.WSU.EDU Mon Jun 14 11:03:46 EST 1999 *Previous message: ... biophysicist and molecular biologist. This site is constantly evolving and expanding, so it can be easy to use, reliable, and ...
  http://www.bio.net/bionet/mm/molmodel/1999-June/001458.html
*  Protecting One Source of Energy from Another | COMSOL Blog
Gear Modeling series Geothermal Energy series Graphene Hybrid Modeling series Intro to Application Builder Videos IoT Modeling ... Gear Modeling series Geothermal Energy series Graphene Hybrid Modeling series Intro to Application Builder Videos IoT Modeling ... While our interest in their work has concentrated on modeling aspects, they are also very competent in running practical ... Chemical Reactions series Modeling Irregular Shapes Multiscale Modeling in High-Frequency Electromagnetics Parallel Computing ...
  https://www.comsol.se/blogs/protecting-one-source-of-energy-from-another/