16 papers · ranked by Valyu relevance
Ban Chen, Shuangshuang Liu, Huiyin Xia, Xican Li + 2 more
'Alan Talevi'] Chinese materia medica (CMM) refers to the medicinal substances used in traditional Chinese medicine. In recent years, CMM has become globally prevalent, and scientific research on CMM has increasingly garnered attention. Computer-aided drug design (CADD) has been employed in Western medicine research…
Marco Tutone, Anna Maria Almerico
Science is a point of view. Two centuries ago, Auguste Comte stated in 1830, “Any attempt to use mathematical methods in the study of chemical problems must be considered profoundly irrational and contrary to the spirit of chemistry…”. But just a few years later (1888), Gay-Lussac changed this perspective: “…perhaps we…
Milan Toma, Riccardo Concu
All living things are related to one another. Hence, the science of biology is comprehensive in scope. Biology, i.e., studying the structure, function, growth, origin, evolution, and distribution of living organisms is a vast and eclectic field. The science of biology is divided into different branches. Some divisions…
Arthur D Lander
Biological systems are so complex that we must ask: "What purpose does all this complexity serve?" Lander argues that computational biology may help provide answers
Maral Aminpour, Carlo Montemagno, Jack A. Tuszynski
In this paper we review the current status of high-performance computing applications in the general area of drug discovery. We provide an introduction to the methodologies applied at atomic and molecular scales, followed by three specific examples of implementation of these tools. The first example describes in silico…
Ambrish Kumar Srivastava, Konda Reddy Karnati, Kshatresh Dutta Dubey
Computational methods have become powerful enough to describe the biomolecular structures and their interactions. A variety of methods have been developed and implemented successfully to study biomolecular systems and processes up to a certain level of accuracy. For instance, biomolecular processes are mediated by…
Didier Devaurs, Dinler A. Antunes, Lydia E. Kavraki
Both experimental and computational methods are available to gather information about a protein’s conformational space and interpret changes in protein structure. However, experimentally observing and computationally modeling large proteins remain critical challenges for structural biology. Our work aims at addressing…
Małgorzta Borówko
Rapid advances are taking place in the application of molecular simulations to study complex systems. Molecular simulations are widely used in physics, chemistry, biology, material science, engineering, and even medicine. Each study conducted in a purely theoretical manner can be treated as a simulation. The behavior…
Sonja Mathias, Adrien Coulier, Andreas Hellander
Background Cell-based models are becoming increasingly popular for applications in developmental biology. However, the impact of numerical choices on the accuracy and efficiency of the simulation of these models is rarely meticulously tested. Without concrete studies to differentiate between solid model conclusions and…
Emanuele Luigi Carniel, Ilaria Toniolo, Chiara Giulia Fontanella
Biomechanical investigations of surgical procedures and devices are usually developed by means of human or animal models. The exploitation of computational methods and tools can reduce, refine, and replace (3R) the animal experimentations for scientific purposes and for pre-clinical research. The computational model of…
Siddharth Sinha, Benjamin Tam, San Ming Wang, Hugo A. L. Filipe
Molecular Dynamics (MD) Simulations is increasingly used as a powerful tool to study protein structure-related questions. Starting from the early simulation study on the photoisomerization in rhodopsin in 1976, MD Simulations has been used to study protein function, protein stability, protein-protein interaction…
Matti Tedre, Nella Moisseinen
Experiments play a central role in science. The role of experiments in computing is, however, unclear. Questions about the relevance of experiments in computing attracted little attention until the 1980s. As the discipline then saw a push towards experimental computer science, a variety of technically, theoretically…
Janina Wellmann
Over the course of the last three decades, computer simulations have become a major tool of doing science and engaging with the world, not least in an effort to predict and intervene in a future to come. Born in the context of the Second World War and the discipline of physics, simulations have long spread into most…
Mehmet Karakose, Ugur Cigdem
DNA (deoxyribonucleic acid) computing that is a new computation model based on DNA molecules for information storage has been increasingly used for optimization and data analysis in recent years. However, DNA computing algorithm has some limitations in terms of convergence speed, adaptability, and effectiveness. In…
Tan-Nhu Nguyen, Marie-Christine Ho Ba Tho, Tien-Tuan Dao
Simulating deformations of soft tissues is a complex engineering task, and it is even more difficult when facing the constraint between computation speed and system accuracy. However, literature lacks of a holistic review of all necessary aspects (computational approaches, interaction devices, system architectures, and…
Hang Phuong Nguyen, Hyun-Joo Lee, Sungmin Kim
Purpose In this study, we proposed establishing an automatic computer-assisted surgical planning approach based on average population models. Methods We built the average population models from humerus datasets using the Advanced Normalization Toolkits (ANTs) and Shapeworks. Experiments include (1) evaluation of the…