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Volumn 16, Issue 2, 2010, Pages 203-209

An analysis of hydrophobic interactions of thymidylate synthase with methotrexate: Free energy calculations involving mutant and native structures bound to methotrexate

(5) Reddy, Ramirededy Nageswara a Mutyala, Ravichandra Reddy a,b Aparoy, Polamarasetty c Reddanna, Pallu c Reddy, Mutyala Rami d

a Rational Labs Pvt Ltd (India)

b RR Labs Inc (United States)

c UNIVERSITY OF HYDERABAD (India)

d Metabasis Therapeutics Inc (United States)

Author keywords

Double topology method; MD simulations; Methotrexate; Mutants; Relative binding free energies; Single topology method; Thymidylate synthase

Indexed keywords

ALANINE; ISOLEUCINE; LEUCINE; METHOTREXATE; PHENYLALANINE; THYMIDYLATE SYNTHASE; VALINE;

ACCURACY; AMINO ACID SUBSTITUTION; ARTICLE; BINDING AFFINITY; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; COMPUTER AIDED DESIGN; COMPUTER PROGRAM; CONTROLLED STUDY; DRUG DESIGN; DRUG PROTEIN BINDING; DRUG STRUCTURE; ENZYME ACTIVE SITE; ESCHERICHIA COLI; GENE MUTATION; HYDROPHOBICITY; METHODOLOGY; MOLECULAR DYNAMICS; PREDICTION; PRIORITY JOURNAL; THERMODYNAMICS; WILD TYPE;

ESCHERICHIA COLI; HUMANS; HYDROPHOBICITY; METHOTREXATE; MUTATION; PROTEIN BINDING; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS; THYMIDYLATE SYNTHASE;

ESCHERICHIA COLI;

EID: 75949110582 PISSN: 16102940 EISSN: 09485023 Source Type: Journal
DOI: 10.1007/s00894-009-0535-9 Document Type: Article

Times cited : (7)

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