Biomedical Engineering Reference
In-Depth Information
130. Dixon S, Blaney J, Weininger D (1993) Characterizing and satisfying the steric and chemical
restraints of binding sites. Presented at the Third York Meeting
131. Payne AWR, Glen RC (1993) Molecular recognition using a binary genetic search algorithm.
J Mol Graph 11:74-91
132. Nishibata Y, Itai A (1991) Automatic creation of dug candidate structures based on receptor
structure - starting point for artificial lead generation. Tetrahedron 47:8985-8990
133. Bohm HJ (1992) The computer program LUDI: a new simple method for the de-novo design
of enzyme inhibitors. J Comput Aided Mol Des 6:61-78
134. Gillett VJ, Myatt G, Zsoldos Z et al (1995) SPROUT, HIPPO and CAESA: tools for de novo
structure generation and estimation of synthetic accessibility. Perspect Drug Discov Des 3:34-50
135. Eisen MB, Wiley DC, Karplus M et al (1994) HOOK: a program for finding novel molecular
architectures that satisfy the chemical and steric requirements of a macromolecule binding
site. Proteins 19:199-221
136. Clark DE, Frenkel D, Levy SA et al (1995) PRO LIGAND: an approach to de novo molecular
design - application to the design of organic molecules. J Comput Aided Mol Des 9:13-32
137. Luthra R (2006) Computer based de novo design of drug like molecules, Lecture Seminar
Report Depart Chem, University of Alabama, US
138. Goodsell DS, Olson AJ (1990) Automated docking of substrates to proteins by simulated
annealing. Proteins 8:195-202
139. Pattabiraman N, Levitt M, Ferrin TE et al (1985) Computer graphics in real-time docking
with energy calculation and minimization. J Comput Chem 6:432-436
140. Piletska EV, Piletsky SA, Subrahmanyam S et al (2000) A new reactive polymer suitable for
covalent immobilization and monitoring of the primary amines. Polymer 42:3603-3608
141. EPA (1990) Fed Regist 35:5991
142. Gould H, Tobochnik J (1988) An introduction to computer simulation methods: applications
to physical systems parts 1 and 2. Addison-Wesley, Reading, MA
143. Case DA, Pearlman DA, Caldwell JW et al (2002) AMBER 7. University of California, San
Francisco
144. Bronco S, Cappelli C, Monti S (2004) Understanding the interaction between collagen and
modifying agents: a theoretical perspective. J Phys Chem B 108:10101-10112
145. Monti S, Bronco S, Cappelli C (2005) Toward the supramolecular structure of collagen: a
molecular dynamics approach. J Phys Chem B 109:11389-11398
146. Hobza P, Kabelac M, Sponer J et al (1997) Performance of empirical potentials AMBER,
CFF95, CVFF, CHARMM, OPLS, POLTEV, semiempirical quantum chemical methods
AMI, MNDO/M, PM3, and ab initio Hartree-Fock method for interaction of DNA bases:
comparison with nonempirical beyond Hartree-Fock results. J Comput Chem 18:1136-1150
147. Becke AD (1993) Density functional thermochemistry. III. The role of exact exchange. J
Chem Phys 98:5648-5652
148. Koch W, Holthausen MAC (2001) A chemists guide to density functional theory. Wiley-
VCH, Berlin
149. Hehre WJ, Radom L, Schleyer PV et al (1986) Ab initio molecular orbital theory. Wiley,
New York
150. Cieplak P, Cornell WD, Bayly CI et al (1995) Application of the multi-molecule and multi-
conformational RESP methodology to biopolymers: charge derivation for DNA, RNA, and
proteins. J Comput Chem 16:1357-1377
151. Bayly CI, Cieplak P, Cornell WD et al (1993) A well-behaved electrostatic potential based
method using charge restraints for deriving atomic charges: the RESP model. J Phys Chem
97:10269-10280
152. Berendsen HJC, Postma JPM, VanGunsteren WF et al (1984) Molecular dynamics with
coupling to an external bath. J Chem Phys 81:3684-3690
153. Grabuleda X, Jaime C, Kollman PA (2000) Molecular dynamics simulation studies of liquid
acetonitrile: new six-site model. J Comput Chem 21:901-908
Search WWH ::




Custom Search