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Molecular modeling for the design of novel performance chemicals and materials"Preface Over the past few decades, molecular modeling (MM) has become an important tool in many academic institutions and industrial laboratories. While the role of MM in biological ... fields--especially in the design and development of novel drug molecules or formulations--is well established and acknowledged, its direct role in the design and development of performance chemicals and novel materials is still not well known. Questions such as, which new products have resulted from an MM-based approach? are still often asked. Although MM may be playing an important role in product development, quite often it becomes difficult to predict its direct impact because most of the time the problem being addressed involves a multidisciplinary approach. Further, the assumption that fundamental phenomena being modeled though MM will have a direct impact on the macroscopic and functional properties of a product make the situation more complicated. In most of the cases, MM actually works as an enabler toward novel product and material development (e.g., novel drug molecules in biological application) rather than directly coming up with new products and materials. This precisely is the reason that despite seeing value in MM tools, most engineers and practitioners are often focus on the question, how do I leverage these tools to design and develop novel materials or chemicals for the industry I am working with? Unfortunately, there is no simple answer to this question. Excellent books and very good research publications highlight the most intricate, fundamental, and theoretical details about MM techniques and tools"--Type of material - proceedingsPublication and manufacture - Boca Raton : CRC Press, cop. 2012Language - englishISBN - 978-1-4398-4078-8; 1-4398-4078-4COBISS.SI-ID - 35899397
Other authors
Rai, Beena
Topics
Molecules |
Models |
Drugs |
Design |
Molecular pharmacology |
SCIENCE / Chemistry / Physical & Theoretical |
SCIENCE / Solid State Physics |
TECHNOLOGY & ENGINEERING / Material Science |
računalniška kemija |
molekularno modeliranje |
aplikacije |
molekularna farmakologija |
načrtovanje novih učinkovin |
kristalizacija učinkovin |
mineralne surovine |
flotacija |
mikrostrukture |
sistemi voda-površinsko aktivne snovi |
novi materiali |
površinska omočljivost |
molekularne simulacije |
porozni materiali |
kapilarna kondenzacija |
prehodi trdna faza-tekoča faza |
transport snovi |
kristali |
napake |
simulacije |
polprevodniške zlitine |
cementni klinkerji |
strukturne lastnosti |
titanov dioksid |
adsorpcija paladija |
zborniki
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Central Technological Library of the University of Ljubljana | Ljubljana | CTK |
outside loan 1 cop.
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