Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

Department of Materials Science, University of Patras, 26504 Rio Patras, Greece, Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vass. Constantinou Avenue, 116 35 Athens, Greece, Institut de Biologie Moleculaire et Cellulaire, UPR9021 CNRS, Immunologie et Chimie Therapeutiques, 67084 Strasbourg, France, and Dipartimento di Scienze Farmaceutiche, Universita di Trieste, Piazzale Europa 1, 34127 Trieste, Italy

Chemistry of Carbon Nanotubes

The Cationminus signpi Interaction.

Carbon nanotube–polymer composites: Chemistry, processing, mechanical and electrical properties

About Supramolecular Assemblies of π-Conjugated Systems

Calixarenes are macrocyclic molecules, like crown ethers and cyclodextrins.1-7 Calixarenes made up of phenol and methylene units have many conformational isomers because of two possible rotational modes of the phenol unit: the oxygen-through-theannulus rotation and the para-substituent-throughthe-annulus rotation (Figure 1). The conformational isomers thus yielded afford a great number of unique cavities with the different size and the different shape. Recently, a number of strategies have been exploited by which not only the conformation of calix[4]arenes, but also those of calix[6]arenes and calix[8]arenes, can be immobilized. This means that our group can now design various calixarene-based receptors that show high selectivity for guest molecules and metal cations. In this review article, our group describe novel strategies for cavity design using calix[n]arene skeletons, strategies that are intended to allow complexation of specific molecular targets or metal ions.

Novel Cavity Design Using Calix[n]arene Skeletons: Toward Molecular Recognition and Metal Binding.

One of the long-standing goals of both researchers and oncologists is to establish a framework for the complete cure of cancer with less toxic adverse effect and improved quality of life (QOL) for patients. PDT (photodynamic therapy) has much attracted as less invasive method for treating cancer. The therapeutic properties of light have been known for thousands of years, but it was only in the last century that PDT was developed. The field on PDT is now so large. Here, we will focus on a few basic aspects such as porphyrinoid photosensitizers, non-porphyrinoid photosensitizers, 5-aminolevulinic acid and its derivatives, fullerenes as efficient photosensitizers, and, PDT and photodynamic diagnosis (PDD) for digestive cancer from the point of view of a clinical doctor, and, finally, future trends.

Current states and future views in photodynamic therapy

On the Origin of High Ionophoricity of 1, 3-Alternate Calix[4]arenes: π-donor Participation in Complexation of Cations and Evidence for Metal-Tunneling through the Calix[4]arene Cavity

Cholesterol derivatives containing a benzocrown ether moiety or an azobenzene moiety coupled to C-3 of a steroidal moiety through an ester linkage are synthesized; some of them act as thermally reversible gelators of organic fluids and show novel light- and metal-responsive functions.

New cholesterol-based gelators with light- and metal-responsive functions

Efficient photocurrent generation in novel self-assembled multilayers comprised of [60]fullerene-cationic homooxacalix[3]arene inclusion complex and anionic porphyrin polymer.

Atsushi Ikeda

Papers

Novel Cavity Design Using Calix[n]arene Skeletons: Toward Molecular Recognition and Metal Binding.

Current states and future views in photodynamic therapy

On the Origin of High Ionophoricity of 1, 3-Alternate Calix[4]arenes: π-donor Participation in Complexation of Cations and Evidence for Metal-Tunneling through the Calix[4]arene Cavity

New cholesterol-based gelators with light- and metal-responsive functions

Efficient photocurrent generation in novel self-assembled multilayers comprised of [60]fullerene-cationic homooxacalix[3]arene inclusion complex and anionic porphyrin polymer.