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Computational protein design [PDF]

Structure, 1999
A 'protein design cycle', involving cycling between theory and experiment, has led to recent advances in rational protein design. A reductionist approach, in which protein positions are classified by their local environments, has aided development of an appropriate energy expression. The computational principles and practicalities of the protein design
Street, Arthur G., Mayo, Stephen L.
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Computational protein design [PDF]

Current Opinion in Chemical Biology, 2001
The field of computational protein design is reaching its adolescence. Protein design algorithms have been applied to design or engineer proteins that fold, fold faster, catalyze, catalyze faster, signal, and adopt preferred conformational states. Further developments of scoring functions, sampling strategies, and optimization methods will expand the ...
C M, Kraemer-Pecore, A M, Wollacott, J R, Desjarlais   +2 more
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Nanophotonic computational design

Optics Express, 2013
In contrast to designing nanophotonic devices by tuning a handful of device parameters, we have developed a computational method which utilizes the full parameter space to design linear nanophotonic devices. We show that our method may indeed be capable of designing any linear nanophotonic device by demonstrating designed structures which are fully ...
Lu, Jesse, Vuckovic, Jelena
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Optimization of Cholinesterase-Based Catalytic Bioscavengers Against Organophosphorus Agents

Frontiers in Pharmacology, 2018
Organophosphorus agents (OPs) are irreversible inhibitors of acetylcholinesterase (AChE). OP poisoning causes major cholinergic syndrome. Current medical counter-measures mitigate the acute effects but have limited action against OP-induced brain damage.
Sofya V. Lushchekina, Lawrence M. Schopfer, Bella L. Grigorenko, Bella L. Grigorenko, Alexander V. Nemukhin, Alexander V. Nemukhin, Sergei D. Varfolomeev, Sergei D. Varfolomeev, Oksana Lockridge, Patrick Masson   +9 more
doaj   +1 more source

COMPUTER MODELING AS ONE OF CONTEMPORARY METHODS OF FORECASTING IN PHARMACEUTICAL TECHNOLOGY

Фармация и фармакология (Пятигорск), 2015
The work presents researches devoted to the forecasting of compatibility of additive and drug substances with a method of computer modeling for its use in composition elaboration and technology of transdermal therapeutic systems.
S. O. Losenkova, A. V. Pogrebnyak, Yu. A. Morozov, E. F. Stepanova   +3 more
doaj   +1 more source

Envirolift: Environmental Care Application to Improve Public Interest and Behavior Regarding Environmental Issue [PDF]

E3S Web of Conferences, 2023
Currently, the topic of the environment is being discussed. However, many people do not understand how to implement good environmental care behavior. This is caused by a person’s low and limited knowledge and experience regarding the environmental field.
Yuliana Katherine Felicia, Kusumawati Yudhistya Ayu, Gunawan Elizabeth Paskahlia   +2 more
doaj   +1 more source

In silico Designed Ebola Virus T-Cell Multi-Epitope DNA Vaccine Constructions Are Immunogenic in Mice

Vaccines, 2019
Background: The lack of effective vaccines against Ebola virus initiates a search for new approaches to overcoming this problem. The aim of the study was to design artificial polyepitope T-cell immunogens—candidate DNA vaccines against Ebola virus ...
Sergei I. Bazhan, Denis V. Antonets, Larisa I. Karpenko, Svetlana F. Oreshkova, Olga N. Kaplina, Ekaterina V. Starostina, Sergei G. Dudko, Sofia A. Fedotova, Alexander A. Ilyichev   +8 more
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Computational protein design [PDF]

Nature Reviews Methods Primers
Combining molecular modelling, machine-learned models and an increasingly detailed understanding of protein chemistry and physics, computational protein design and human expertise have been able to produce new protein structures, assemblies and functions that do not exist in nature. Currently, generative deep-learning-based methods, which exploit large
Katherine I. Albanese, Sophie Barbe, Shunsuke Tagami, Derek N. Woolfson, Thomas Schiex   +4 more
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A Study of the Role of Visual Information in Supporting Ideation in Graphic Design [PDF]

, 2014
Existing computer technologies poorly support the ideation phase common to graphic design practice. Finding and indexing visual material to assist the process of ideation often fall on the designer, leading to user experiences that are less than ideal ...
Laing, Simon John, Masoodian, Masood
core   +2 more sources

MODELLING AND AUTOMATION OF PROCESS OF WATER PURIFICATION BY MAGNETIC FILTER

Informatyka, Automatyka, Pomiary w Gospodarce i Ochronie Środowiska, 2016
The model problem of type "convection-mass-transfer" is solved for the process of cleaning of water mediums in the grainy magnetized filter material. The mathematical analysis of parameters and model of process of the magnetic sediment of admixtures was ...
Andrii Safonyk
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