Search Results

Molecular Recognition and Drug-Lead Identification: What Can Molecular Simulations Tell Us?

Authors: Morra, G.; Genoni, A.; Neves, M. A.C.; Merz Jr., K. M.; Colombo, G.

Source: Current Medicinal Chemistry, Volume 17, Number 1, January 2010 , pp. 25-41(17)

Publisher: Bentham Science Publishers

Study on nanoscale obstructed flow with Molecular Dynamics Simulation method

Authors: Sun, Jie; He, Ya-Ling; Li, Yin-Shi; Tao, Wen-Quan

Source: Progress in Computational Fluid Dynamics, An International Journal, Volume 10, Number 1, 15 December 2009 , pp. 51-61(11)

Publisher: Inderscience Publishers

Cross-scale, cross-pathway evaluation using an agent-based non-small cell lung cancer model

Authors: Wang, Zhihui; Birch, Christina M.; Sagotsky, Jonathan; Deisboeck, Thomas S.

Source: Bioinformatics, Volume 25, Number 18, 15 September 2009 , pp. 2389-2396(8)

Publisher: Oxford University Press

Molecular dynamics simulations of N-methylacetamide (NMA) in water by the ABEEM/MM model

Authors: Qian, Ping; Lu, Li-Nan; Yang, Zhong-Zhi

Source: Canadian Journal of Chemistry, Volume 87, Number 12, 1 December 2009 , pp. 1738-1746(9)

Publisher: NRC Research Press

Software engineering meets scientific computing: group projects in CSE education

Authors: Bader, M.; Bungartz, H-J.; Muntean, I.L.; Neckel, T.

Source: International Journal of Computational Science and Engineering, Volume 4, Number 4, 8 November 2009 , pp. 245-253(9)

Publisher: Inderscience Publishers

Incorporating receptor flexibility in the molecular design of protein interfaces

Authors: Li, Liwei; Liang, Shide; Pilcher, Meaghan M.; Meroueh, Samy O.

Source: Protein Engineering, Design and Selection, Volume 22, Number 9, 2 September 2009 , pp. 575-586(12)

Publisher: Oxford University Press

The Use of Shape Grammar-Cellular Automata for Modeling Molecular Dynamics

Author: Speller Jr., Thomas H.

Source: Journal of Computational and Theoretical Nanoscience, Volume 6, Number 10, October 2009 , pp. 2179-2193(15)

Publisher: American Scientific Publishers

Molecular Dynamics Simulation of Deposition of Cu Clusters on a Stepped Cu(111) Surface

Authors: Dorafshani, A.; Rafii-Tabar, H.

Source: Journal of Computational and Theoretical Nanoscience, Volume 6, Number 10, October 2009 , pp. 2203-2208(6)

Publisher: American Scientific Publishers

Structural Segregation and Ordering of Trimetallic Cu-Ag-Au Nanoclusters

Authors: Liu, H.B.; Espinosa-Medina, M.A.; Sosa, E.; la Torre, G. Carbajal-De

Source: Journal of Computational and Theoretical Nanoscience, Volume 6, Number 10, October 2009 , pp. 2224-2227(4)

Publisher: American Scientific Publishers

3D-QSAR Studies on a Series of Inhibitors Docked into a New Homology Model of the DNA-PK Receptor

Authors: Cao, Ran; Zeng, Huahui; Zhang, Huabei

Source: Current Pharmaceutical Design, Volume 15, Number 32, November 2009 , pp. 3796-3825(30)

Publisher: Bentham Science Publishers

Molecular dynamics simulation study of the binding of purine bases to the aptamer domain of the guanine sensing riboswitch

Authors: Villa, Alessandra; Whnert, Jens; Stock, Gerhard

Source: Nucleic Acids Research, Volume 37, Number 14, 5 August 2009 , pp. 4774-4786(13)

Publisher: Oxford University Press

Study of Materials Deformation in Nanometric Cutting by Large-scale Molecular Dynamics Simulations

Authors: Pei, Q.; Lu, C.; Lee, H.; Zhang, Y.

Source: Nanoscale Research Letters, Volume 4, Number 5, May 2009 , pp. 444-451(8)

Publisher: Springer

Spherical Nanoparticle-Substrate Adhesion Interaction Simulations Utilizing Molecular Dynamics

Authors: Murthy Peri, M.D.; Cetinkaya, Cetin

Source: Journal of Adhesion Science and Technology, Volume 23, Numbers 13-14, 2009 , pp. 1723-1738(16)

Publisher: VSP, an imprint of Brill

Molecular dynamics simulation of Axillaridine-A: A potent natural cholinesterase inhibitor

Authors: ul-Haq, Zaheer; Hadi, Hassan; Moin, Syed Tarique; Iqbal Choudhary, M.

Source: Journal of Enzyme Inhibition and Medicinal Chemistry, Volume 24, Number 5, October 2009 , pp. 1101-1105(5)

Publisher: Informa Healthcare

Experiment and Molecular Dynamics Simulation of Nanoindentation of Body Centered Cubic Iron

Authors: Lu, Cheng; Gao, Yuan; Michal, Guillaume; Deng, Guanyu; Huynh, Nam N.; Zhu, Hongtao; Liu, Xianghua; Tieu, Anh Kiet

Source: Journal of Nanoscience and Nanotechnology, Volume 9, Number 12, December 2009 , pp. 7307-7313(7)

Publisher: American Scientific Publishers

Phase transformation of Cu precipitate in Fe-Cu alloy studied using self-guided molecular dynamics

Authors: Abe, Y.; Jitsukawa, S.

Source: Philosophical Magazine Letters, Volume 89, Number 9, September 2009 , pp. 535-543(9)

Publisher: Taylor and Francis Ltd

Deciphering the Flexibility and Dynamics of Geobacillus zalihae Strain T1 Lipase at High Temperatures by Molecular Dynamics Simulation (Supplementary Material)

Authors: Abdul Rahman, Mohd B.; Karjiban, Roghayeh A.b.e.d.i.; Salleh, Abu B.a.k.a.r.; Jacobs, Donald; Basri, Mahiran; Thean Chor, Adam L.e.o.w.; Wahab, Habibah A.b.d.u.l.; Abd Rahman, Raja Noor Z.R.

Source: Protein and Peptide Letters, Volume 16, Number 11, November 2009 , pp. 1360-1370(11)

Publisher: Bentham Science Publishers

Common G102S polymorphism in chitotriosidase differentially affects activity towards 4-methylumbelliferyl substrates

Authors: Bussink, Anton P.; Verhoek, Marri; Vreede, Jocelyne; Ghauharali-van der Vlugt, Karen; Donker-Koopman, Wilma E.; Sprenger, Richard R.; Hollak, Carla E.; Aerts, Johannes M. F. G.; Boot, Rolf G.

Source: FEBS Journal, Volume 276, Number 19, October 2009 , pp. 5678-5688(11)

Publisher: Blackwell Publishing

Molecular Dynamics Simulations?? of Kv Channels and Gating-Modifier Peptide Toxins

Author: Nishizawa, Kazuhisa

Source: Current Computer - Aided Drug Design, Volume 5, Number 3, September 2009 , pp. 155-173(19)

Publisher: Bentham Science Publishers

A Study of Energy Dissipation in Exfoliated Polyurethane/Organoclay Nanocomposites

Authors: Jin, J.; Chen, L.; Song, M.

Source: Journal of Nanoscience and Nanotechnology, Volume 9, Number 11, November 2009 , pp. 6453-6459(7)

Publisher: American Scientific Publishers