Determination, prediction, and understanding of structures, using the energy landscapes of chemical systems - Part II

Zeitschrift fur Kristallographie

Volumn 216, Issue 7, 2001, Pages 361-383

  Schon J C ^a   Jansen, M ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL STRUCTURE; CRYSTAL; DIFFRACTION; ENERGY; PREDICTION; PROTEIN FOLDING; REVIEW; STRUCTURE ANALYSIS; THEORY;

EID: 0034891167     PISSN: 00442968     EISSN: None     Source Type: Journal    
DOI: 10.1524/zkri.216.7.361.20362     Document Type: Review

References (408)

1. Optimal protocol and trajectory visualization for conformational searches of peptides and proteins
2. Ab initio calculation of phase diagrams of ceramics and minerals
3. The development of version 3 and version 4 of the Cambridge Structure database system
4. Molecular mechanics -The MM3 force-field for hydrocarbons
5. Early finding of preferred orientation: Applications to direct methods
6. Energy minimization using the classical density distribution: Application to sodium chloride clusters
7. Ab initio solution of a complex crystal structure from powder diffraction data using simulated annealing method and a high degree of molecular flexibility
8. On lumped models for thermodynamic properties of simulated annealing problems
9. Potential energy landscape and long-time dynamics in a simple model glass
10. Simple glass forming liquids: Their definition, fragilities, and landscape excitation profiles
11. On error minimization in a sequential origin of the standard genetic code
12. Protein fold recognition score functions: Unusual construction strategies
13. The SWISS-PROT protein sequence database and its supplement TrEMBL in 2000
14. Geometry optimization in cartesian coordinates - The end of the Z-matrix
15. Synthesis of advanced ceramics in the systems Si-B-N, Si-B-N-C employing novel precursor compounds
16. Realistic master equation modeling of relaxation on complete potential energy surfaces: Partition function models and equilibrium results
17. Realistic master equation modeling of relaxation on complete potential energy surfaces: Kinetic results
18. Dynamics on statistical samples of potential energy surfaces
19. Temperature evolution, bifurcations of metastable states in mean-field spin glasses, with connections with structural glasses
20. Testing a new Monte Carlo algorithm for protein folding
21. Structurally constrained protein evolution: Results from a lattice simulation
22. A maximization technique occurring in the statistical analysis of probabilistic functions of Markov Chains
23. Can we predict crystal structures of minerals?
24. The perils of CC-comparing the frequencies of falsely assigned space groups with their general population
25. Synthesis of potassium cyanamide, and crystal structure determination by Pareto optimisation of the cost functions "Lattice Energy" and "Powder Intensities"
26. Geometric versus topological clustering: An insight into conformational mapping
27. Quantitative visualization of a macromolecular potential energy "funnel"
28. The topology of multidimensional potential energy surfaces: Theory and application to peptide structure and kinetics
29. 2 type
30. Efficient estimation of free-energy differences from Monte Carlo data
31. The inorganic crystal structure database
32. A geometrical approach to the structure of liquids
33. Potential surfaces and dynamics: What clusters tell us
34. Clusters: Tools for studying potential surfaces and their connection to molecular dynamics
35. Finding saddles on multidimensional potential surfaces
36. Understanding the glass transition and the amorphous state of matter: Can computer simulation solve the challenge?
37. Monte Carlo and molecular dynamics simulation of the glass transition of polymers
38. Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics
39. Multiple highly diverse structures complementary to enzyme binding sites - Results of extensive application of a de novo design method incorporating combinatorial growth
40. Ludi - Rule-based automatic design of new substituents for enzyme inhibitor leads
41. Sampling ensembles of deterministic transition pathways
42. Transitions between metastable states in silica clusters
43. Predicted structure and fold recognition for the glutamyl tRNA reductase family of proteins
44. CHARMM - A program for macromolecular energy minimization, and dynamics calculations
45. Proteins: A theoretical perspective of dynamics, structure, and thermodynamics
46. Chemical and Steric Constraints in Inorganic Solids
47. Divalent metal halide double salts in equilibrium with their aqueous solutions. 2. Factors determining their crystal structures
48. Funnels, pathways, and the energy landscape of protein folding: A synthesis
49. Potential energy landscape of a model glass former: Thermodynamics, anharmonicities, and finite size effects
50. Metastable states as a key to the dynamics of supercooled liquids
51. Self-consistent interatomic potentials for the simulation of binary and ternary oxides
52. Hidden Markov model approach for identifying the modular framework of the protein backbone
53. Unified approach for molecular dynamics and density functional theory
54. Structure of metallic alloy glasses
55. Computer modeling as a technique in materials chemistry
56. On finding transition states
57. Origins of structure in globular proteins
58. Barrier crossing: Classical theory of rare but important events & finding transition pathways: Throwing ropes over rough mountain passes, in the dark
59. An evaluation of parallel simulated annealing strategies with application to standard cell placement
60. Locating critical points on multi-dimensional surfaces by genetic algorithm: Test cases including normal, perturbed argon clusters
61. Prediction of protein folding pathways
62. 13
63. Optimizing potentials for the inverse protein folding problem
64. Prediction of protein conformation
65. Empirical predictions of protein conformations
66. Prediction of the secondary structure of proteins from their amino acid sequence
67. Electrostatic interactions in periodic Coulomb and dipolar systems
68. Ordered mesoporous materials
69. Whole-profile structure solution from powder diffraction data using simulated annealing
70. Modeling of protein loops by simulated annealing
71. A second generation force-field for the simulation of proteins, nucleic acids, and organic molecules
72. Conformational analysis by energy embedding
73. Thermodynamic approach to the travelling salesman problem - An efficient simulation algorithm
74. Long time scale simulations
75. Energy landscape, two-level systems, and entropy barriers in Lennard-Jones clusters
76. Structure and energetics of ligand-binding to proteins - Escheria-coli dihydrofolate reductase trimethoprim, a drug receptor system
77. Exploring potential energy surfaces with transition state calculations
78. The equation of state of an energy landscape
79. Determination of 4-connected framework crystal structures by simulated annealing
80. Framework crystal structure solution by simulated annealing: Test application to known zeolite structures
81. Evaluation of current techniques for ab initio protein structure prediction
82. Simulated annealing algorithm: Technical improvements
83. Simulation of electrostatic systems in periodic boundary conditions. 1. Lattice sums and dielectric constants, 2. Equivalence of boundary conditions
84. SMoG: De novo design method based on simple, fast and accurate free energy estimates. 2. Case studies on molecular design
85. SMoG: De novo design method based on simple, fast and accurate free energy estimates. 1. Methodology and supporting evidence
86. Principles of protein folding - A perspective from simple exact models
87. A metastable state in folding simulations of a protein model
88. Entropic control of particle motion using passive surface microstructures
89. Protein folding: A perspective from theory and experiment
90. Evolution of the potential energy landscape with size for Lennard-Jones clusters
91. De novo prediction of inorganic structures developed through automated assembly of secondary building units (AASBU Method)
92. A constitutive model for physical ageing in amorphous glassy polymers
93. The early stage of folding of villin headpiece subdomain observed in a 200-nanosecond fully solvated molecular dynamics simulation
94. Protein structure prediction using a combination of sequence homology and global energy minimization: II. Energy functions
95. Protein structure prediction using a combination of sequence homology and global energy minimization I. Global energy minimization of surface loops
96. New optimization heuristics. The great-deluge algorithm and the record-to-record travel
97. Threshold accepting: A general purpose optimization algorithm appearing superior to simulated annealing
98. Meeting review: The second meeting on the critical assessment of techniques for protein structure prediction (CASP2), Asilomar, California, December 13-16, 1996
99. Hidden Markov models
100. HOOK: A program for finding novel molecular architectures that satisfy the chemical and sterical requirements of macromolecular binding sites
101. Accuracy of bound peptide structures determined by exchange transferred nuclear Overhauser data: A simulation study
102. Principal coordinate analysis on a protein model
103. Crystallochemical model and prediction for zeolite type structures
104. Crystal structures from building blocks: The metallates
105. Zero temperature scaling and simulated annealing
106. Dimensional strategies and the minimization problem: Barrier avoiding algorithms
107. A biased Monte Carlo scheme for zeolite structure solution
108. Improving efficiency of large time-scale molecular dynamics simulations of hydrogen-rich systems
109. Statistical mechanics on the space of kinetic folding pathways
110. Crystal structure versus molecular structure: New developments
111. Modelling the crystal structure of the 2-hydronitronylnitroxide radical (HHN): Observed and computer-generated polymorphs
112. An efficient mean solvation force model for use in molecular dynamics simulations of proteins in aqueous solution
113. Biological physics
114. RNA loop structure prediction via bond scaling and Relaxation
115. Lattice cluster theory for pedestrians: The incompressible limit and the miscibility of polyolefin blends
116. Inorganic crystal structure prediction using simplified potentials and experimental unit cells - Application to the polymorphs of titanium-dioxide
117. Shear-induced changes of the potential energy landscape underlying n-butane liquids and glasses
118. Adaptability of restrained molecular dynamics for tertiary structure prediction: Application to crotalus atrox venom phospholipase A2
119. Folding-unfolding energy change of a simple sphere model protein and an energy landscape of the folding process
120. GULP: A computer program for the symmetry-adapted simulation of solids
121. Multi-basin dynamics of a protein in aqueous solution
122. Multi-basin dynamics of a protein in a crystal environment
123. Protein structure prediction
124. Analysis of accuracy and implications of simple methods for predicting secondary structure of globular proteins
125. Ab initio prediction of possible molecular crystal structures
126. 2 α-quartz structure to the rutile structure
127. Time-dependent self-consistent field approximation for intramolecular energy-transfer. I. Formulation and application to dissociation of Van der Waals molecules
128. Secondary structure prediction and unrefined tertiary structure prediction for cyclin A, B, and D
129. The nitrogenase MoFe protein - A secondary structure prediction
130. Tabu search - A tutorial
131. Geochemische verteilungsgesetze der elemente
132. Protein tertiary structure recognition using optimized Hamiltonians with local interactions
133. A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
134. Relaxation processes in supercooled liquids
135. Evolution of model proteins on a foldability landscape
136. The foldability landscape of model proteins
137. On the thermodynamic hypothesis of protein folding
138. Estimating the total number of protein folds
139. Some distance properties of latent root and vector methods used in multivarient analysis
140. 2S at high pressures
141. Predicting locations of non-framework species in zeolite materials
142. Reconstructing potentials of mean force through time series analysis of steered molecular dynamics simulations
143. [5] structure type
144. Cooling schedules for optimal annealing
145. Entropic trapping and escape of long DNA molecules at submicron size constriction
146. Reaction-rate theory: Fifty years after Kramers
147. A new algorithm for space group determination
148. Statistical mechanics of warm, cold unfolding in proteins
149. Prediction of peptide conformation by multicanonical algorithm - New approach to the multiple-minima problem
150. Tertiary structure prediction of C-peptide of ribonuclease a by multicananonical algorithm
151. New Monte Carlo algorithms for protein folding
152. Theory of two-state cooperative folding of proteins
153. Backbone dynamics, fast folding, and secondary structure formation in helical proteins and peptides
154. Crystal structure determination from powder diffraction data
155. Properties of a glass-forming system as derived from its potential energy landscape
156. Microscopic view of the low-temperature anomalies in glasses
157. Molecular mechanics potential for silica and zeolite catalysts based on ab initio calculations. 1. Dense and microporous silica
158. Pressure-induced protein folding/unfolding kinetics
159. Evidence for entropic barrier transport of linear, star, and ring macromolecules in electrophoresis gels
160. Diffusion in hierarchies
161. Protein folding: From the levinthal paradox to structure prediction
162. Spin-glass approach to low-temperature anomalies in glasses
163. Distance geometry generates native-like folds for small helical proteins using the consensus distances of predicted protein structures
164. Update on protein structure prediction: Results of the 1995 IRBM workshop
165. Local elevation - A method for improving the searching properties of molecular dynamics simulations
166. SWARM-MD: Searching conformational space by cooperative molecular dynamics
167. Determination of symmetries and idealized cell parameters for simulated structures
168. De novo determination of protein structure by NMR using orientational and long-range order restraints
169. Model of the glass transition
170. Combinatorial materials science and catalysis
171. Wege zu festkiörpern jenseits der thermodynamischen stabilität
172. Structures of virus and virus-like particles
173. Progress in protein structure prediction
174. Comparison of simple potential functions for simulating liquid water
175. Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids
176. Computational approaches to structure-based ligand design
177. Computer investigation of the energy landscape of amorphous silica
178. Atomic arrangements in vitreous selenium
179. Modeling of diffusion in zeolites
180. Dependence of supercooled liquid dynamics on elevation in the energy landscape
181. Kinetic traps in lysozyme folding
182. Optimization by simulated annealing
183. Statistical mechanics of fluid mixtures
184. The 3-regular nets with four and six vertices per unit cell
185. Efficient algorithms for protein sequence design and the analysis of certain evolutionary fitness landscapes
186. Deterministic global optimization and torsion angle dynamics for molecular structure prediction
187. Coarse graining of a spin-glass state space
188. Computer simulations of supercooled liquids and glasses
189. A method for the improvement of threading based protein models
190. High coordination lattice models of protein structure, dynamics and thermodynamics
191. A method for the prediction of surface "U"-turns and transglobular connections in small proteins
192. One nanosecond molecular dynamics simulation of the N-terminal domain of the lambda repressor protein
193. Self-consistently optimized statistical mechanical energy functions for sequence structure alignment
194. Selfconsistently optimized energy functions for protein structure prediction by molecular dynamics
195. Entropy-induced frozen morphology in unstable polymer blends
196. Brownian motion in a field of force and the diffusion model of chemical reactions
197. 7
198. Native protein sequences are close to optimal for their structures
199. Atomic clusters and nanoscale particles: From coarse-grained dynamics to optimized annealing schedules
200. Simulated annealing
201. Definition of a "guiding function" in global optimization: A hybrid approach combining energy and R-factor in structure solution from powder diffraction data
202. Global optimum protein threading with gapped alignment and empirical pair score functions
203. Caveat - A program to facilitate design of organic molecules
204. Discrimination of the native from misfolded protein models with an energy function including implicit solvation
205. Effective energy functions for protein structure prediction
206. ESPOIR: A program for solving structures by Monte Carlo from powder diffraction data
207. New Monte-Carlo algorithm - Entropic sampling
208. Hierarchical energy-based approach to protein-structure prediction: Blind test evaluation with CASP3 targets
209. Looking into the energy landscape of myoglobin
210. The energy landscape of myoglobin: An optical study
211. Are there pathways for protein folding?
212. Effect of conformational constraints on the topography of complex potential energy surfaces
213. De novo design of structure-directing agents for the synthesis of microporous solids
214. Simulations of the non-framework cation configurations in dehydrated Na-Ca and Na-Li zeolite A
215. Structure, folding and catalysis of the small nucleolytic ribozymes
216. 4
217. Protein structure prediction by global optimization of a potential energy function
218. A test of crystal structure prediction of small organic molecules
219. Advances in powder diffraction analysis
220. Transition-state ensemble in enzyme catalysis: Possibility, reality, or necessity
221. Approximate solution of the classical Liouville equation using gaussian phase packet dynamics - Application to enhanced equilibrium averaging and global optimization
222. A decade of CLC chloride channels: Structure, mechanism, and many unsettled questions
223. Theoretical and empirical approaches to protein-structure prediction and analysis
224. Exact enumeration of all conformations of a heteropolymer chain in a prescribed, noncompact volume
225. The combination of symbolic and numerical computation for three-dimensional modeling of RNA
226. Shear-induced disappearances of energy minima and plastic deformation in polymer glasses
227. 15N-labeled helical membrane proteins in oriented lipid bilayers
228. Comparative protein structure modeling of genes and genomes
229. Reverse Monte Carlo methods for structural modelling
230. Ochratoxin binding to phenylalanyl-tRNA synthease: Computational approach to the mechanism of ochratoxicosis and its antagonism
231. Crystal structure solution from powder diffraction data - State of the art and perspective
232. Reverse Monte Carlo modelling of neutron powder diffraction data
233. Equation of state calculations by fast computing machines
234. Peptide flexibility and calculations of an ensemble of molecules
235. Energy landscape of a model protein
236. Statistical significance of protein structure prediction by threading
237. Protein structure prediction by threading. Why it works and why it does not
238. Optimization by thermal cycling
239. Energy parameters in polypeptides. 7. Geometric parameters, partial atomic charges, non-bonded interactions, hydrogen-bond interactions, and intrinsic torsional potentials for naturally occurring amino-acids
240. Transferable ab initio intermolecular potentials. 1. Derivation from methanol dimer and trimer calculations
241. Transferable ab initio intermolecular potentials. 2. Validation and application to crystal structure prediction
242. Ab initio crystal structure predictions for flexible hydrogen-bonded molecules
243. Computer design of bioactive molecules: A method for receptor-based de novo ligand design
244. A parallel tabu search for conformational energy optimization of oligopeptides
245. The current state of the art in protein structure prediction
246. Predicting protein three-dimensional structure
247. Traveling through potential energy landscapes of disordered materials: The activation-relaxation technique
248. Towards 3D structures of G protein-coupled receptors: A multidisciplinary approach
249. Vorhersage möglicher kristallstruckturtypen mit hilfe der kristallographischen gruppentheorie
250. Fuzzy logic, m-spin glasses and 3SAT
251. The compressibility of media under extreme pressures
252. Entropic barrier model for polymer diffusion in concentrated polymer solutions and random media
253. Energy parameters in polypeptides. 10. Improved geometrical parameters and non-bonded interactions for use in the ECEPP/3 algorithm, with application to proline-containing peptides
254. Energy parameters in polypeptides. 9. Updating of geometrical parameters, non-bonded interactions, and hydrogen-bond interactions for the naturally occurring amino-acids
255. Walking on potential energy surfaces
256. Model interatomic potential for simulations of selenium
257. Ab initio protein folding - Is conformational space searching enough?
258. The multicanonical weighted histogram analysis method for the free energy landscape along structural transition paths
259. Theory of protein folding: The energy landscape perspective
260. From protein structure to function
261. Ab initio protein folding
262. Ligand binding and conformational motions in myoglobin
263. Space group frequencies of proteins and of organic compounds with more than one formula unit in the asymmetric unit
264. Broken ergodicity
265. Heteropolymer freezing and design: Towards physical models of protein folding
266. Prediction of crystal structures from crystal chemistry rules by simulated annealing
267. Travelling salesman problem and tsallis statistics
268. Prediction of transmembrane segments in proteins utilising multiple sequence alignments
269. Energy and entropy barriers of two-level systems in argon clusters: An energy landscape approach
270. Crystal structure prediction by global optimization as a tool for evaluating potentials: Role of the Dipole moment correction term in successful predictions
271. Structure prediction of Benzene clusters using a genetic algorithm
272. Strukturvorhersage in gemischten edelgaskristallen durch globale optimierung
273. 2
274. Combined method for "Ab Initio" structure solution from powder diffraction data
275. 2 using an environment dependent potential
276. A gradient-only algorithm for tracing a reaction path uphill to the saddle of a potential energy surface
277. Searching for saddle points of potential energy surfaces by following a reduced gradient
278. Levitation effect and its relationship with the underlying potential energy landscape
279. Criteria for an optimum simulated annealing schedule for problems of the travelling salesman type
280. Inclusion of symmetry for the enhanced determination of crystalline structures from powder diffraction data using simulated annealing
281. Optimization of protein structure on lattices using a self-consistent field approach
282. A profile refinement method for nuclear and magnetic structures
283. Modelling side-chains in peptides and proteins - Application of the locally enhanced sampling and the simulated annealing methods to find minimum energy conformations
284. The application of the energy landscape model to polymers
285. Genstar - A method for de novo drug design
286. Groupbuild - A fragment based method for de novo drug design
287. Ensemble approach to simulated annealing
288. Kinetic consistency in the protein folding process
289. Thermodynamic length and dissipated availability
290. Simulated annealing with constant thermodynamic speed
291. Constructing side chains on near-native main chains for ab initio protein structure prediction
292. Signatures of distinct dynamical regimes in the energy landscape of a glass forming liquid
293. Potential energy landscape signatures of slow dynamics in glass forming liquids
294. Crystallographic structure determination of unstable species
295. The catalytic pathways of cytochrome P450cam at atomic resolution
296. A thermodynamic distance criterion of optimality for the calculation of free energy changes from computer simulations
297. Studying the energy hypersurface of multi-minima systems - The threshold and the lid algorithm
298. Preferential trapping on energy landscapes in regions containing deep-lying minima - The reason for the success of simulated annealing?
299. Structure prediction and modelling of solids: An energy landscape point of view
300. Strukturvorhersage für festkörper mit festen baueinheiten
301. Determination of candidate structures for lennard-jones-crystals through cell optimisation
302. Determination of candidate structures for simple ionic compounds through cell optimisation
303. A first step towards planning of syntheses in solid state chemistry: Determination of promising structure candidates using global optimization
304. Predicting structures of compounds in the solid state by the global optimisation approach
305. Structure prediction of solids via investigation of potential energy surfaces
306. Investigating the energy landscape of continuous systems - The threshold algorithm
307. Properties of the energy landscape of network models for covalent glasses
308. Energy and entropy of metastable states in glassy systems
309. 2S
310. 2
311. Inherent structure entropy of supercooled liquids
312. Molecular picture of folding of a small α/β protein
313. Mean-field HP model, designability and alpha-helices in protein structures
314. Structure prediction: The state of the art
315. Local state space geometry and thermal metastability in complex landscapes: The spin-glass case
316. Emergent hierarchies in complex systems
317. Local phase-space structure and low-temperature dynamics of short-range Ising spin glasses
318. The lid method for exhaustive exploration of metastable states of complex systems
319. Combining MONSSTER and LES/PME to predict protein structure from amino acid sequence: Application to the small protein CMTI-1
320. Assembly of protein tertiary structures from fragments with similar local sequences using simulated annealing and Bayesian scoring functions
321. A method for predicting protein structure from sequence
322. De novo predictions of the quaternary structure of leucine zippers and other coiled coils
323. Reptation, entropic trapping, percolation, and rouse dynamics of polymers in "Random" environments
324. Current limitations to protein threading approaches
325. The glass transition: General scenario and crossover temperature
326. The future of atomic resolution electron microscopy for materials science
327. Tertiary structure prediction of mixed α/β proteins via energy minimization
328. Protein simulation below the glass-transition temperature. Dependence on cooling protocol
329. Progress in protein structure prediction: Assessment of CASP3
330. Magnetic diffuse scattering in disordered systems studied by neutron polarization analysis
331. Interaction potentials and inherent structures in liquids, glasses and crystals
332. Hidden structure in liquids
333. Energy equi-partitioning in the classical time-dependent hartree-approximation
334. Locating transition states by quadratic image gradient descent on potential energy surfaces
335. A 500-ps molecular dynamics simulation trajectory of cardiotoxin II from Taiwan cobra venom in solution: Correlation with NMR and X-ray crystallographic data
336. 3 crystals
337. 3: Part I. New interatomic potentials, crystalline phases and predicted polymorphs
338. Enumeration of periodic tetrahedral frameworks
339. Protein conformational landscapes: Energy minimization and clustering of a long molecular dynamics trajectory
340. Distinguishing between sequential and nonsequentially folded proteins: Implications for folding and misfolding
341. Possible generalization of Boltzmann-Gibbs statistics
342. Generalized simulated annealing
343. The importance of short structural motifs in protein structure analysis
344. Fast clustering of equivalent structures in crystal structure prediction
345. UPACK programm package for crystal structure prediction: Force fields and crystal structure generation for small carbohydrate molecules
346. Attempted prediction of the crystal structures of six monosaccharides
347. A structure refinement method based on molecular-dynamics in 4 spatial dimensions
348. Incommensurate crystal structures
349. 4
350. Exploring the energy landscapes of molecular recognition by a genetic algorithm: Analysis of the requirements for robust docking of HIV-1 protease and FKBP-12 complexes
351. Computer simulation to predict possible crystal polymorphs
352. Locating stationary points for clusters in cartesian coordinates
353. Global optimization by basin hopping, the lowest energy structures of lennard-jones clusters containing up to 110 atoms
354. Energy landscapes: From clusters to biomolecules
355. Archetypal energy landscapes
356. Global optimization of clusters, crystals, and biomolecules
357. Imaging membrane protein helical wheels
358. Direct dynamical calculation of entropy and free energy by adiabatic switching
359. Theoretical prediction of a crystal structure
360. Diffusion equation and distance scaling methods of global optimization: Applications to crystal structure prediction
361. An all atom force-field for simulations of proteins and nucleic-acids
362. Zeolites and catalysis
363. 2Si
364. Locating all transition states and studying the reaction pathways of potential energy surfaces
365. Protein structure prediction
366. 2-systems
367. Global aspects of the energy landscape of metastable crystal structures in ionic compounds
368. 2
369. An introduction to "Computational Crystallography"
370. The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation
371. Ab initio construction of protein tertiary structures using a hierarchical approach
372. Protein threading using PROSPECT: Design and evaluation
373. Crystallography of quasiperiodic crystals
374. Catalysis by Entropic Guidance from Enzymes
375. Pressure and temperature dependence study of the denaturation of ribonuclease solutions
376. The atomic arrangement in glass
377. A molecular dynamics study of the effect of carbon tetrachloride on enzyme structure and dynamics: Subtilisin
378. The M2 channel of influenza A vires: A molecular dynamics study
379. Folding of a model three-helix bundle protein: A thermodynamic and kinetic analysis
380. A predicted three-dimensional structure of human cytochrome P450: Implications for substrate specificity
381. High-temperature equation of state by a perturbation method. I. Nonpolar gases