Roles of Accelerated Molecular Dynamics Simulations in Predictions of Binding Kinetic Parameters
Copyright© Bentham Science Publishers; For any queries, please email at epubbenthamscience.net..
Rational predictions on binding kinetics parameters of drugs to targets play significant roles in future drug designs. Full conformational samplings of targets are requisite for accurate predictions of binding kinetic parameters. In this review, we mainly focus on the applications of enhanced sampling technologies in calculations of binding kinetics parameters and residence time of drugs. The methods involved in molecular dynamics simulations are applied to not only probe conformational changes of targets but also reveal calculations of residence time that is significant for drug efficiency. For this review, special attention are paid to accelerated molecular dynamics (aMD) and Gaussian aMD (GaMD) simulations that have been adopted to predict the association or disassociation rate constant. We also expect that this review can provide useful information for future drug design.
| Medienart: |
E-Artikel |
|---|
| Erscheinungsjahr: |
2024 |
|---|---|
| Erschienen: |
2024 |
| Enthalten in: |
Zur Gesamtaufnahme - year:2024 |
|---|---|
| Enthalten in: |
Mini reviews in medicinal chemistry - (2024) vom: 23. Jan. |
| Sprache: |
Englisch |
|---|
| Beteiligte Personen: |
Chen, Jianzhong [VerfasserIn] |
|---|
| Links: |
|---|
| Themen: |
Accelerated molecular dynamics |
|---|
| Anmerkungen: |
Date Revised 24.01.2024 published: Print-Electronic Citation Status Publisher |
|---|
| doi: |
10.2174/0113895575252165231122095555 |
|---|
| funding: |
|
|---|---|
| Förderinstitution / Projekttitel: |
|
| PPN (Katalog-ID): |
NLM367557932 |
|---|
| LEADER | 01000naa a22002652 4500 | ||
|---|---|---|---|
| 001 | NLM367557932 | ||
| 003 | DE-627 | ||
| 005 | 20240124232256.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 240124s2024 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.2174/0113895575252165231122095555 |2 doi | |
| 028 | 5 | 2 | |a pubmed24n1269.xml |
| 035 | |a (DE-627)NLM367557932 | ||
| 035 | |a (NLM)38265367 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 100 | 1 | |a Chen, Jianzhong |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Roles of Accelerated Molecular Dynamics Simulations in Predictions of Binding Kinetic Parameters |
| 264 | 1 | |c 2024 | |
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a ƒaComputermedien |b c |2 rdamedia | ||
| 338 | |a ƒa Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Date Revised 24.01.2024 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status Publisher | ||
| 520 | |a Copyright© Bentham Science Publishers; For any queries, please email at epubbenthamscience.net. | ||
| 520 | |a Rational predictions on binding kinetics parameters of drugs to targets play significant roles in future drug designs. Full conformational samplings of targets are requisite for accurate predictions of binding kinetic parameters. In this review, we mainly focus on the applications of enhanced sampling technologies in calculations of binding kinetics parameters and residence time of drugs. The methods involved in molecular dynamics simulations are applied to not only probe conformational changes of targets but also reveal calculations of residence time that is significant for drug efficiency. For this review, special attention are paid to accelerated molecular dynamics (aMD) and Gaussian aMD (GaMD) simulations that have been adopted to predict the association or disassociation rate constant. We also expect that this review can provide useful information for future drug design | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Binding kinetics parameters | |
| 650 | 4 | |a Gaussian accelerated molecular dynamics | |
| 650 | 4 | |a accelerated molecular dynamics | |
| 650 | 4 | |a ligand-target identification | |
| 650 | 4 | |a molecular dynamics simulations | |
| 700 | 1 | |a Wang, Wei |e verfasserin |4 aut | |
| 700 | 1 | |a Sun, Haibo |e verfasserin |4 aut | |
| 700 | 1 | |a He, Weikai |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Mini reviews in medicinal chemistry |d 2001 |g (2024) vom: 23. Jan. |w (DE-627)NLM121595404 |x 1875-5607 |7 nnns |
| 773 | 1 | 8 | |g year:2024 |g day:23 |g month:01 |
| 856 | 4 | 0 | |u http://dx.doi.org/10.2174/0113895575252165231122095555 |3 Volltext |
| 912 | |a GBV_USEFLAG_A | ||
| 912 | |a GBV_NLM | ||
| 951 | |a AR | ||
| 952 | |j 2024 |b 23 |c 01 | ||