Matches in SemOpenAlex for { <https://semopenalex.org/work/W4225547982> ?p ?o ?g. }
- W4225547982 endingPage "19" @default.
- W4225547982 startingPage "1" @default.
- W4225547982 abstract "Biomolecular recognition such as binding of small molecules, nucleic acids, peptides and proteins to their target receptors plays key roles in cellular function and has been targeted for therapeutic drug design. Molecular dynamics (MD) is a computational approach to analyze these binding processes at an atomistic level, which provides valuable understandings of the mechanisms of biomolecular recognition. However, the rather slow biomolecular binding events often present challenges for conventional MD (cMD), due to limited simulation timescales (typically over hundreds of nanoseconds to tens of microseconds). In this regard, enhanced sampling methods, particularly accelerated MD (aMD), have proven useful to bridge the gap and enable all-atom simulations of biomolecular binding events. Here, we will review the recent method developments of Gaussian aMD (GaMD), ligand GaMD (LiGaMD) and peptide GaMD (Pep-GaMD), which have greatly expanded our capabilities to simulate biomolecular binding processes. Spontaneous binding of various biomolecules to their receptors has been successfully simulated by GaMD. Microsecond LiGaMD and Pep-GaMD simulations have captured repetitive binding and dissociation of small-molecule ligands and highly flexible peptides, and thus enabled ligand/peptide binding thermodynamics and kinetics calculations. We will also present relevant application studies in simulations of important drug targets and future perspectives for rational computer-aided drug design." @default.
- W4225547982 created "2022-05-05" @default.
- W4225547982 creator A5012468817 @default.
- W4225547982 creator A5037454967 @default.
- W4225547982 creator A5055831887 @default.
- W4225547982 creator A5081726050 @default.
- W4225547982 date "2022-01-01" @default.
- W4225547982 modified "2023-09-30" @default.
- W4225547982 title "Binding Analysis Using Accelerated Molecular Dynamics Simulations and Future Perspectives" @default.
- W4225547982 cites W1178456644 @default.
- W4225547982 cites W1530166615 @default.
- W4225547982 cites W1926968922 @default.
- W4225547982 cites W1964412608 @default.
- W4225547982 cites W1975734016 @default.
- W4225547982 cites W1976192960 @default.
- W4225547982 cites W1983434836 @default.
- W4225547982 cites W1983590230 @default.
- W4225547982 cites W1986902054 @default.
- W4225547982 cites W1987048011 @default.
- W4225547982 cites W1987482901 @default.
- W4225547982 cites W1989096170 @default.
- W4225547982 cites W1989814214 @default.
- W4225547982 cites W1992899488 @default.
- W4225547982 cites W1993177346 @default.
- W4225547982 cites W1996196555 @default.
- W4225547982 cites W1999522888 @default.
- W4225547982 cites W2007950619 @default.
- W4225547982 cites W2013239221 @default.
- W4225547982 cites W2019732485 @default.
- W4225547982 cites W2020851807 @default.
- W4225547982 cites W2021226373 @default.
- W4225547982 cites W2025351309 @default.
- W4225547982 cites W2026605479 @default.
- W4225547982 cites W2027790571 @default.
- W4225547982 cites W2029479572 @default.
- W4225547982 cites W2039369142 @default.
- W4225547982 cites W2039781258 @default.
- W4225547982 cites W2040370739 @default.
- W4225547982 cites W2040809566 @default.
- W4225547982 cites W2042821667 @default.
- W4225547982 cites W2047144511 @default.
- W4225547982 cites W2048822589 @default.
- W4225547982 cites W2049617698 @default.
- W4225547982 cites W2050595677 @default.
- W4225547982 cites W2058493522 @default.
- W4225547982 cites W2063636398 @default.
- W4225547982 cites W2063697203 @default.
- W4225547982 cites W2066951434 @default.
- W4225547982 cites W2069123478 @default.
- W4225547982 cites W2070753604 @default.
- W4225547982 cites W2075460992 @default.
- W4225547982 cites W2076497939 @default.
- W4225547982 cites W2078304042 @default.
- W4225547982 cites W2079523532 @default.
- W4225547982 cites W2081046982 @default.
- W4225547982 cites W2082586732 @default.
- W4225547982 cites W2086817352 @default.
- W4225547982 cites W2092335677 @default.
- W4225547982 cites W2092417121 @default.
- W4225547982 cites W2093221728 @default.
- W4225547982 cites W2105332853 @default.
- W4225547982 cites W2105398220 @default.
- W4225547982 cites W2105668062 @default.
- W4225547982 cites W2105850024 @default.
- W4225547982 cites W2112154906 @default.
- W4225547982 cites W2116018770 @default.
- W4225547982 cites W2116994720 @default.
- W4225547982 cites W2120949068 @default.
- W4225547982 cites W2127877077 @default.
- W4225547982 cites W2132465034 @default.
- W4225547982 cites W2133620840 @default.
- W4225547982 cites W2150545125 @default.
- W4225547982 cites W2152853006 @default.
- W4225547982 cites W2154638925 @default.
- W4225547982 cites W2156016724 @default.
- W4225547982 cites W2158476854 @default.
- W4225547982 cites W2159220993 @default.
- W4225547982 cites W2161134038 @default.
- W4225547982 cites W2232843433 @default.
- W4225547982 cites W2333562923 @default.
- W4225547982 cites W2335200606 @default.
- W4225547982 cites W2344403641 @default.
- W4225547982 cites W2463238596 @default.
- W4225547982 cites W2478760109 @default.
- W4225547982 cites W2516527635 @default.
- W4225547982 cites W2530696470 @default.
- W4225547982 cites W2560839684 @default.
- W4225547982 cites W2584218507 @default.
- W4225547982 cites W2595851904 @default.
- W4225547982 cites W2598374175 @default.
- W4225547982 cites W2609589855 @default.
- W4225547982 cites W2656673982 @default.
- W4225547982 cites W2713710610 @default.
- W4225547982 cites W2727509207 @default.
- W4225547982 cites W2741577472 @default.
- W4225547982 cites W2742461723 @default.
- W4225547982 cites W2764032733 @default.
- W4225547982 cites W2794209945 @default.