Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Roberto Olender"'
Autor:
Ron Elber, Roberto Olender
Publikováno v:
Journal of Molecular Structure: THEOCHEM. :63-71
The path integral formulation of Brownian trajectories is employed to rederive the steepest descent path (SDP). An analogy between the mechanics of overdamped trajectories and a Hamiltonian system is found and exploited. The SDP is a special path sel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9aaa773a8760c798469489bb28123395
https://doi.org/10.1016/s0166-1280(97)00038-9
https://doi.org/10.1016/s0166-1280(97)00038-9
Autor:
Ron Elber, Roberto Olender
Publikováno v:
The Journal of Chemical Physics. 105:9299-9315
A new algorithm to compute long time molecular dynamics trajectories is presented. The technique is based on the stochastic path integral of Onsager and Machlup. Trajectories of fixed length of time are computed by path optimization between two end p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::28c0e01307f7270706d4948ac5c04a63
https://doi.org/10.1063/1.472727
https://doi.org/10.1063/1.472727
Publikováno v:
Materials Science Forum. :61-70
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4c83e4d851472289ebf4278500d64669
https://doi.org/10.4028/www.scientific.net/msf.223-224.61
https://doi.org/10.4028/www.scientific.net/msf.223-224.61
Publikováno v:
The Journal of Chemical Physics. 103:6275-6282
Monte Carlo simulations are used to calculate the energy, free energy, and entropy of solvation in a lattice model of polymer host. The solute particle interacts with specific beads in the host chain at nearest neighbor sites. The results are used to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8cc06a66070179c4b5b67a5f3509fb45
https://doi.org/10.1063/1.470406
https://doi.org/10.1063/1.470406
Autor:
Roberto Olender, Abraham Nitzan
Publikováno v:
The Journal of Chemical Physics. 102:7180-7196
Molecular dynamics simulations are used to study solvation and solvation dynamics of a classic charge in a series of ethers of increasing molecular weights, CH3(CH2OCH2)nH with n=1, 2, and 4. Equilibrium structures of the solvated species, ion mobili
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::edca00930d597ef5d72225e41f8a5980
https://doi.org/10.1063/1.469113
https://doi.org/10.1063/1.469113
Autor:
Abraham Nitzan, Roberto Olender
Publikováno v:
The Journal of Chemical Physics. 101:2338-2349
Solvation and association of ions in polymer solvents used for polymer electrolytes is studied in the framework of the Guggenheim quasichemical approximation using a lattice model. The pure solvent is described using the mean‐field approximation of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b0c6c5afa8b99270c756d6fbc87ec013
https://doi.org/10.1063/1.467674
https://doi.org/10.1063/1.467674
Autor:
Roberto Olender, Rakefet Rosenfeld
Publikováno v:
ChemInform. 32
We present a new algorithm for identifying molecules that display a pharmacophore, or in general a structural motif, by efficiently constructing and screening huge virtual combinatorial libraries of diverse compounds. The uniqueness of this algorithm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1ed29a9dbef2f5614158b4c9f8b6ff0f
https://doi.org/10.1002/chin.200138239
https://doi.org/10.1002/chin.200138239
Autor:
Abraham Nitzan, Roberto Olender
Publikováno v:
Electrochimica Acta. 37:1505-1509
We discuss some theoretical issues concerning ion association in complex hosts. In particular the effect of temperature and pressure on ion pairing is discussed in relation to recent experimental observations in polymer ionic conductors.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eed18309de368da64cf9693e452f204d
https://doi.org/10.1016/0013-4686(92)80099-8
https://doi.org/10.1016/0013-4686(92)80099-8
Autor:
Murray Goodman, Roberto Olender, Pninit Litman, Eliezer Falb, Tamar Yechezkel, Moshe Bracha, Shaokai Jiang, Rakefet Rosenfeld, Yoseph Salitra, Hanoch Senderowitz
Publikováno v:
Bioorganicmedicinal chemistry. 9(12)
A backbone bridged and disulfide bridged bicyclic somatostatin analogue, compound 1 (PTR-3205), was designed and synthesized by solid-phase methodology. The binding of compound 1 to the five different somatostatin receptors, expressed in CHO or COS-7
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::48c4cc48b5f3a764fc58f6855da23bd7
https://pubmed.ncbi.nlm.nih.gov/11711301
https://pubmed.ncbi.nlm.nih.gov/11711301
Autor:
Roberto Olender, Rakefet Rosenfeld
Publikováno v:
Journal of chemical information and computer sciences. 41(3)
We present a new algorithm for identifying molecules that display a pharmacophore, or in general a structural motif, by efficiently constructing and screening huge virtual combinatorial libraries of diverse compounds. The uniqueness of this algorithm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a9b2b40a85d3025ca38e21b28fc8f0ec
https://pubmed.ncbi.nlm.nih.gov/11410053
https://pubmed.ncbi.nlm.nih.gov/11410053