FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2151753618> ?p ?o ?g. }

• W2151753618 endingPage "1847" @default.
• W2151753618 startingPage "1834" @default.
• W2151753618 abstract "Abstract We report a new, high‐dimensional application of a method for finding a transition state (TS) between a reactant and a product on the potential energy surface: the search of a growing string along a reaction path defined by any Newton trajectory in combination with the Berny method (Quapp, J Chem Phys (2005), 122, 174106; we have provided this algorithm on a web page). Two given minima are connected by a one‐dimensional, but usually curvilinear reaction coordinate. It leads to the TS region. The application of the method to alanine dipeptide finds the TS of the isomerisation C 7 ax → C 5 , some TSs of the enantiomerisation of C 7 ax from L ‐form to quasi‐ D ‐form, and it finds the TS region of a transition of a partly unfolded, bent structure which turns back into a mainly α‐helix in the Ac(Ala) 15 NHMe polyalanine (all at the quantum mechanical level B3LYP/6‐31G: the growing string calculation is interfaced with the Gaussian03 package). The formation or dissolvation of some α‐ or 3 10 ‐hydrogen bonds of the helix are discussed along the TS pathway, as well as the case of an enantiomer at the central residue of the helix. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007" @default.
• W2151753618 created "2016-06-24" @default.
• W2151753618 creator A5059932944 @default.
• W2151753618 date "2007-03-06" @default.
• W2151753618 modified "2023-09-29" @default.
• W2151753618 title "Finding the transition state without initial guess: The growing string method for Newton trajectory to isomerization and enantiomerization reaction of alanine dipeptide and poly(15)alanine" @default.
• W2151753618 cites W1546896179 @default.
• W2151753618 cites W1964836498 @default.
• W2151753618 cites W1966293813 @default.
• W2151753618 cites W1966577910 @default.
• W2151753618 cites W1968429924 @default.
• W2151753618 cites W1968674614 @default.
• W2151753618 cites W1970334916 @default.
• W2151753618 cites W1972685072 @default.
• W2151753618 cites W1978842465 @default.
• W2151753618 cites W1982497888 @default.
• W2151753618 cites W1986614779 @default.
• W2151753618 cites W1988675445 @default.
• W2151753618 cites W1993018469 @default.
• W2151753618 cites W1993045239 @default.
• W2151753618 cites W1994834955 @default.
• W2151753618 cites W1996636262 @default.
• W2151753618 cites W1996765646 @default.
• W2151753618 cites W1999009652 @default.
• W2151753618 cites W2005865331 @default.
• W2151753618 cites W2012379384 @default.
• W2151753618 cites W2012383184 @default.
• W2151753618 cites W2012947745 @default.
• W2151753618 cites W2014606421 @default.
• W2151753618 cites W2016926354 @default.
• W2151753618 cites W2017284150 @default.
• W2151753618 cites W2026232127 @default.
• W2151753618 cites W2028344520 @default.
• W2151753618 cites W2030177995 @default.
• W2151753618 cites W2031430816 @default.
• W2151753618 cites W2033197339 @default.
• W2151753618 cites W2033396317 @default.
• W2151753618 cites W2034278689 @default.
• W2151753618 cites W2034357343 @default.
• W2151753618 cites W2034478733 @default.
• W2151753618 cites W2042588523 @default.
• W2151753618 cites W2044846931 @default.
• W2151753618 cites W2051434435 @default.
• W2151753618 cites W2054453250 @default.
• W2151753618 cites W2060075521 @default.
• W2151753618 cites W2065248946 @default.
• W2151753618 cites W2066084917 @default.
• W2151753618 cites W2071075252 @default.
• W2151753618 cites W2074101186 @default.
• W2151753618 cites W2074274403 @default.
• W2151753618 cites W2077340194 @default.
• W2151753618 cites W2083232514 @default.
• W2151753618 cites W2085053794 @default.
• W2151753618 cites W2086849265 @default.
• W2151753618 cites W2089981396 @default.
• W2151753618 cites W2092123207 @default.
• W2151753618 cites W2093330381 @default.
• W2151753618 cites W2109455667 @default.
• W2151753618 cites W2116582673 @default.
• W2151753618 cites W2122946506 @default.
• W2151753618 cites W2127040653 @default.
• W2151753618 cites W2129055732 @default.
• W2151753618 cites W2129206012 @default.
• W2151753618 cites W2135173718 @default.
• W2151753618 cites W2140992384 @default.
• W2151753618 cites W2142506069 @default.
• W2151753618 cites W2146346570 @default.
• W2151753618 cites W2153579093 @default.
• W2151753618 cites W2171755502 @default.
• W2151753618 cites W2500587517 @default.
• W2151753618 cites W3030345271 @default.
• W2151753618 cites W3104575368 @default.
• W2151753618 cites W3104767865 @default.
• W2151753618 cites W4243372013 @default.
• W2151753618 doi "https://doi.org/10.1002/jcc.20688" @default.
• W2151753618 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17342714" @default.
• W2151753618 hasPublicationYear "2007" @default.
• W2151753618 type Work @default.
• W2151753618 sameAs 2151753618 @default.
• W2151753618 citedByCount "27" @default.
• W2151753618 countsByYear W21517536182012 @default.
• W2151753618 countsByYear W21517536182013 @default.
• W2151753618 countsByYear W21517536182015 @default.
• W2151753618 countsByYear W21517536182016 @default.
• W2151753618 countsByYear W21517536182017 @default.
• W2151753618 countsByYear W21517536182018 @default.
• W2151753618 countsByYear W21517536182019 @default.
• W2151753618 countsByYear W21517536182020 @default.
• W2151753618 countsByYear W21517536182021 @default.
• W2151753618 countsByYear W21517536182022 @default.
• W2151753618 crossrefType "journal-article" @default.
• W2151753618 hasAuthorship W2151753618A5059932944 @default.
• W2151753618 hasConcept C11413529 @default.
• W2151753618 hasConcept C121332964 @default.
• W2151753618 hasConcept C125277925 @default.
• W2151753618 hasConcept C126661725 @default.
• W2151753618 hasConcept C134306372 @default.
• W2151753618 hasConcept C147597530 @default.

• next