ReaxFF modelling of enzyme catalysis
| Main Author: | Jensen, Peter Bjerre |
|---|---|
| Other Authors: | Fristup, Peter, Aa. Jensen, Hans J. |
| Format: | Proceeding |
| Terbitan: |
, 2010
|
| Subjects: | |
| Online Access: |
https://zenodo.org/record/3536700 |
| ctrlnum |
3536700 |
|---|---|
| fullrecord |
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<dc schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"><contributor>Fristup, Peter</contributor><contributor>Aa. Jensen, Hans J.</contributor><creator>Jensen, Peter Bjerre</creator><date>2010-06-25</date><description>Modelling of chemical systems has many advantages compared to what people normally think chemistry is (that is synthesis). Computers can model complicated chemical reactions much faster, than the time an ordinary experiment would take. In this project the so-called reactive force field, ReaxFF, which is capable describing chemical reactivity orders of magnitude faster than the current state-of-the-art methods, is developed. The method could be used to study chemical reactions and improve them thereby lowering the amount of experiments needed, which is time-saving, reduces the costs and is environmentally friendly due to lower use of chemicals and reduced waste treatment.</description><identifier>https://zenodo.org/record/3536700</identifier><identifier>10.4122/1.1000000062</identifier><identifier>oai:zenodo.org:3536700</identifier><relation>info:eu-repo/semantics/altIdentifier/doi/10.4122/1.1000000063</relation><relation>url:https://zenodo.org/communities/dtuproceedings</relation><relation>url:https://zenodo.org/communities/gd2010</relation><rights>info:eu-repo/semantics/openAccess</rights><rights>https://creativecommons.org/licenses/by/4.0/legalcode</rights><subject>Modelling</subject><subject>Chemistry</subject><subject>Enzyme</subject><subject>Catalysis</subject><title>ReaxFF modelling of enzyme catalysis</title><type>Journal:Proceeding</type><type>Journal:Proceeding</type><recordID>3536700</recordID></dc>
|
| format |
Journal:Proceeding Journal |
| author |
Jensen, Peter Bjerre |
| author2 |
Fristup, Peter Aa. Jensen, Hans J. |
| title |
ReaxFF modelling of enzyme catalysis |
| publishDate |
2010 |
| isbn |
9781000000061 |
| topic |
Modelling Chemistry Enzyme Catalysis |
| url |
https://zenodo.org/record/3536700 |
| contents |
Modelling of chemical systems has many advantages compared to what people normally think chemistry is (that is synthesis). Computers can model complicated chemical reactions much faster, than the time an ordinary experiment would take. In this project the so-called reactive force field, ReaxFF, which is capable describing chemical reactivity orders of magnitude faster than the current state-of-the-art methods, is developed. The method could be used to study chemical reactions and improve them thereby lowering the amount of experiments needed, which is time-saving, reduces the costs and is environmentally friendly due to lower use of chemicals and reduced waste treatment. |
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2022-06-06T03:53:45Z |
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