Molecular dynamics investigations

Chui, Y.H., Grodiola, G., Snook, l.K. and Russo, S.P. (2007) Molecular dynamics investigation of the structural and thermodynamic properties of gold nanodusters of different morphologies. Physical Review B - Condensed Matter, 75, 033404-1-033404-4. 

Saam, J. Tajkhorshid, E. Hayashi, S. Schulten, K., Molecular dynamics investigation of primary photoinduced events in the activation of rhodopsin, Biophys. J. 2002, 83,... 

Tu, K. Klein, M. Tobias, D. J., Constant-pressure molecular dynamics investigations of cholesterol effects in a dipalmitoylphosphatidylchohne bilayer, Biophys. J. 1998, 75, 2147-2156. 

Petsche, I. B. Debenedetd, P.G. Time Dependent Behavior of Near-critical Mixtures A Molecular Dynamics Investigation, Paper presented at the AIChE Annual Meeting, San Francisco, Ca. November, 1989. 

Petsche, I.B., Debenedetti, P.G., "Solute-solvent Interactions in Infinitely Dilute Supercritical Mixtures A Molecular Dynamics Investigation," J. Chem. Phys., 1989, 97(11), 7075. 

Baaden, M., Bemy, F., Muzet, N., Troxler, L., Wipff, G. 2000. Interfacial features of assisted liquid-liquid extraction of uranyl and cesium salts A molecular dynamics investigation. In Calixarenes for Separation. Lumetta, G., Rogers, R., Gopalan, A. Eds. ACS Symposium Series 757, American Chemical Society, Washington, DC, pp. 71-85. 

Baaden, M., Bemy, F., Wipff, G. 2001. The chloroform/TBP/aqueous nitric acid interfacial system A molecular dynamics investigation. J. Mol. Liquids 90 3-12. 

Chaumont, A., Engler, E., Wipff, G. (2003), Uranyl and Strontium Nitrate Solvation in Room-Temperature Ionic Liquids. A Molecular Dynamics Investigation, Inorg. Chem. 42, 5348-5356. 

Chen, B., Ivanov, I., Park, J. M., Parrinello, M., Klein, M. L. (2002), Solvation Structure and Mobility Mechansims of OH" A Car-Parrinello Molecular Dynamics Investigation of Alkaline Solutions, J. Phys. chem. B 106, 12006-12016. 

Bemy, F., Schurhammer, R., Wipff, G. (2000), Distribution of Hydrophilic, Amphiphilic and Hydrophobic Ions at a Liquid-Liquid Interface a Molecular Dynamics Investigation, Inorg. Chim. Acta 300-302, 384-394. 

Ludemann SK, Lounnas V, Wade RC. How do substrates enter and products exit the buried active site of cytochrome P450cam 1. Random expulsion molecular dynamics investigation of ligand access channels and mechanisms. J Mol Biol 2000 303 797-811. 

D.C. Sorescu, B.M. Rice, D.L. Thompson, Molecular Packing and NPT-Molecular Dynamics Investigation of the Transferability of the RDX Intermolecular Potential to 2,4,6,8,10,12-Hexanitrohexaazaisowurtzitane, J. Phys Chem B, 102 (1998) 948-952. ibid A Transferable Intermolecular Potential for Nitramine Crystals J. Phys Chem A, 102 (1998) 8386-8392. ibid Theoretical Studies of the Hydrostatic Compression of RDX, HMX, HNIW, and PETN Crystals, J. Phys Chem B, 103 (1999) 6783-6790. 

T. Schlick and C. S. Peskin, Comm. Pure Appl. Math, 42, 1141 (1989). Can Classical Equations Simulate Quantum-Mechanical Behavior A Molecular Dynamics Investigation of a Diatomic Molecule with a Morse Potential. 

D. Seebach, J. V. Schreiber, S. Abele, X. Daura, W. F. van Gunsteren, Structure and Conformation of P-Oligopeptide Derivatives with Simple Proteinogenic Side Chains Circular Di-chroism and Molecular Dynamics Investigations , Helv. Chim. Acta (2000, 83,34 - 57. 

Zhu, Z. and Tuckerman, M. E., Ab initio molecular dynamics investigation of the concentration dependence of charged defect transport in basic solutions via calculation of infrared spectrum. J. Phys. Chem. B 106, 8009-8018 (2002). 

J. Kurkijarvi, A molecular dynamics investigation of the coherent scattering function of simple fluids, (Suomalainen Tiedeakatemia, 1970)... 

P. Santikary and S. Yashonath, Molecular Dynamics Investigation of Sorption of Argon in NaCaA Zeolite, J. Chem. Soc. Faraday Trans. 88 (1992) 1063-1066 C. Fritzsche, R. Haberlandt, J. Kaerger, H. Pfeifer and K. Heinsinger, A MD Simulation on the Applicability of the Diffusion Equation for Molecules Adsorbed in a Zeolite, Chem. Phys. Lett. 198 (1992) 283-287. 

B. Manunza, S. Deiana, M. Pintore and C. Gessa, A molecular Dynamics investigation on the occurrence of helices in polygalacturonic acid. J. Mol. Struct. (Theochem), 419 (1997) 169. 

Ymg, J., Gould, X. H., and Klein, W. (1998) Molecular-Dynamics Investigation of Deeply Clenched Liquids,... 

C. S. Murthy, R. Vallauri, H. Versmold, U. Zimmermann, and K. Singer. Depolarized Rayleigh scattering from COj An experimental and molecular dynamics investigation. Ber. Bunsen Ges. Phys, Chem., 59 18-20 (1985). 

Ch92b A. Cheng and M. L. Klein, Molecular-Dynamics Investigation of Orientational Freezing in Solid Ceo, Phys. Rev. B45, 1889-1895 (1992). 

J. Kohanoff and J. P. Hansen (1995) Ab Initio Molecular Dynamics of Metallic Hydrogen at High Densities. Phys. Rev. Lett. 74, pp. 626-629 ibid. (1996) Statistical properties of the dense hydrogen plasma An ab initio molecular dynamics investigation. Phys. Rev. E 54, pp. 768-781... 

Blumberger, J., Tavernelli, I., Klein, M.L., Sprik, M. Diabatic free energy curves and coordination fluctuations for the aqueous Ag+/Ag2+ redox couple A biased Born-Oppenheimer molecular dynamics investigation. J. Chem. Phys. 2006,124, 064507. 

Cheng, A and Klein, M. L. (1991). Molecular dynamics simulation of solid Buck-minsterfullerenes. J. Phys. Chem., 95, 6750-1 Molecular-dynamics investigation of orientational freezing in solid C y. Phys. Rev. B 1992, 45, 1889-95. 

Lacks, D. J., Rear, D. B., Van Orman, J. A. (2007). Molecular dynamics investigation of viscosity, chemical diffusivities and partial molar volumes of liquids along the MgO-SiOa Join as functions of pressure. Geochimica et Cosmochimica Acta 71 1312-1323. 

B. Chen, I. Ivanov, J. M. Park, M. Parrinello, and M. L. Klein, Solvation structure and mobility mechanism of OH a Car-Parrinello molecular dynamics investigation of alkaline solutions, J. Phys. Chem. B. 106, 12006-12016 (2002). 

The behavior of the self-diffusion and viscosity coefficients of liquid argon during the increase of the external pressure in the interval (1,3-52) GPa was an object of the molecular-dynamic investigation performed in ref f]. The molecular motion was simulated as a motion of spheres characterized by the Buckingham intermolecular potential... 

Distribution of hydrophobic ions and their counterions at an aqueous liquid-liquid interface A molecular dynamics investigation, B. Schnell, R. Schurhammer and G. Wipff, J. Phys. Chem. B, 2004, 108, 2285. 

C.AJ. Fisher and H. Matsubara, Molecular dynamics investigations of grain boundary phenomena in cubic zirconia, Comput. Mater. Sci. 14, 177-184 (1999). 

Zhou F, Windemuth A, Schulten K. Molecular dynamics investigation of the proton pump cycle of Bacteriorhodopsin. Biochemistry 1993 32(9) 2291-2306. 

Zamolo, L., Busini, V., Moiani, D., Moscatelh, D., and Cavallotti, C. (2008) Molecular dynamic investigations of the interaction of supported affinity ligands with monoclonal antibodies. Biotechnol. Progr., 24, 527-539. 

Isralewitz B, Baudry J, Gullingsrud J, Kosztin D, Schulten K (2001) Steered molecular dynamics investigations of protein function. J Mol Graph Model 19 13-25... 

Pierre. P. Schurhammer, R. Wipff G. Halide anion recognition in water 1 a hexaprotonated octaaza-crypt-and A molecular dynamics investigation. Chem. Eur. J. 2000. 6 (23). 4257-4264. 

---