De Novo Design of Polyhedral Protein Assemblies: Before and After the AI Revolution

Self-assembling polyhedral protein biomaterials have gained attention as engineering targets owing to their naturally evolved sophisticated functions, ranging from protecting macromolecules from the environment to spatially controlling biochemical reactions. Precise computational design of de novo protein polyhedra is possible through two main types of approaches: methods from first principles, using physical and geometrical rules, and more recent data-driven methods based on artificial intelligence (AI), including deep learning (DL). Here, we retrospect first principle- and AI-based approaches for designing finite polyhedral protein assemblies, as well as advances in the structure prediction of such assemblies. We further highlight the possible applications of these materials and explore how the presented approaches can be combined to overcome current challenges and to advance the design of functional protein-based biomaterials.     

Synthesis of dicarboxylic and complex esters by transesterification

A new method of manufacturing simple dicarboxylic esters and complex esters has been developed. This method is based on a transesterification reaction in the presence of powdered calcium oxide which acts as a catalyst. Commonly accessible raw materials, namely, dimethyl adipate, 2‐ethylhexanol, neopenthyl glycol, and trimethylolpropane were used for the synthesis of the esters. The methanol formed in the transesterification reaction was continuously removed by azeotropic distillation with isooctane. The possibility of producing complex esters with different viscosities and polarities by modification of their chemical structure was studied.     

Method of abrasive wear testing in comminution processes

The abrasive wear properties of materials in sliding contact with solid mineral particles during a comminution process have been studied. The equipment used can simulate tribo-conditions inside coal pulverisers. Using the experimental apparatus, a number of different materials have been tested and classified according to their resistance to abrasive wear in rubbing contact with particulate coal. The method and principles of three new rigs have been described in the previous paper (see p. 235).     

ARS: an integrated package for shared-variable and message-passing computations in object-based systems

This paper describes the ARS library package, which supports two implementation versions of an object-based system: a shared-variable and a message-passing version. The two versions have the same object structure and synchronisation but differ in their process structure and inter-process communication models. Thus, the mechanisms related to the uniform features are common for the two versions, but the process multiplexing mechanisms differ. As a consequence, the performance characteristics of the two versions of a system related to uniform features are similar, while those related to the process multiplexing differ significantly. We present an overview of the computational model supported by the ARS package, the internal structure of the package and compare overheads in two versions of an object-based system supported by the package. © 1998 John Wiley & Sons, Ltd.     

圆筒实验数据研究高能炸药的爆轰特性（英）

根据圆筒实验数据,采用新方法计算了HMX、RDX、PETN、TNT等炸药的爆轰能,研究了爆轰产物的加速能力,并与CHEETAH的计算结果进行了对比。通过爆轰波在柱壳水介质中传播的圆筒实验方法,预估了炸药的爆压。利用实验和热化学计算的结果推导了JWL状态方程的待定常数,并依据JWL等熵线计算了做功能力。