Journal of Computational Chemistry

Items from 1 to 20 out of 4,445 results

article

Application of the topological analysis of the electronic localization function to archetypical [Pb(II)L_n]^p complexes: The bonding of Pb²⁺ revisited

Marie‐Céline van Severen, Christophe Gourlaouen, Olivier Parisel

Journal of Computational Chemistry > 31 > 1 > 185 - 194

The coordination of neutral ligands (L = OC, HCN, NH₃, PH₃, SH₂, HNCO and H₂O) to Pb²⁺ is investigated and analyzed by means of the topological analysis of the Electronic Localization Function (ELF). It is shown that the mean charge density of the V(Pb) basin (〈ρ〉_V(Pb)) can reach a ligand‐independent limiting value from n = 6, a coordination number from which the [PbL_n]²⁺ complexes adopt holodirected...

article

PAPER—Accelerating parallel evaluations of ROCS

Imran S. Haque, Vijay S. Pande

Journal of Computational Chemistry > 31 > 1 > 117 - 132

Modern graphics processing units (GPUs) are flexibly programmable and have peak computational throughput significantly faster than conventional CPUs. Herein, we describe the design and implementation of PAPER, an open‐source implementation of Gaussian molecular shape overlay for NVIDIA GPUs. We demonstrate one to two order‐of‐magnitude speedups on high‐end commodity GPU hardware relative to a reference...

article

A combined molecular modeling study on gelatinases and their potent inhibitors

Lili Xi, Juan Du, Shuyan Li, Jiazhong Li, more

Journal of Computational Chemistry > 31 > 1 > 24 - 42

Zinc‐dependent matrix metalloproteinase (MMP) family is considered to be an attractive target because of its important role in many physiological and pathological processes. In the present work, a molecular modeling study combining protein‐, ligand‐ and complex‐based computational methods was performed to analyze a new series of β‐N‐biaryl ether sulfonamide hydroxamates as potent inhibitors of gelatinase...

article

QM/MM calculation of solvent effects on absorption spectra of guanine

Maja Parac, Markus Doerr, Christel M. Marian, Walter Thiel

Journal of Computational Chemistry > 31 > 1 > 90 - 106

Electronic spectra of guanine in the gas phase and in water were studied by quantum mechanical/molecular mechanical (QM/MM) methods. Geometries for the excited‐state calculations were extracted from ground‐state molecular dynamics (MD) simulations using the self‐consistent‐charge density functional tight binding (SCC‐DFTB) method for the QM region and the TIP3P force field for the water environment...

article

Using the local elevation method to construct optimized umbrella sampling potentials: Calculation of the relative free energies and interconversion barriers of glucopyranose ring conformers in water

Halvor S. Hansen, Philippe H. Hünenberger

Journal of Computational Chemistry > 31 > 1 > 1 - 23

A method is proposed to combine the local elevation (LE) conformational searching and the umbrella sampling (US) conformational sampling approaches into a single local elevation umbrella sampling (LEUS) scheme for (explicit‐solvent) molecular dynamics (MD) simulations. In this approach, an initial (relatively short) LE build‐up (searching) phase is used to construct an optimized biasing potential...

article

Ab initio and DFT studies of the thermal rearrangement of trimethylsilyl(methyl)silylene: Remarkable rearrangements of silicon intermediates

Bong Hyun Boo, Suk Im, Sungyul Lee

Journal of Computational Chemistry > 31 > 1 > 154 - 163

article

Free energy profiles of amino acid side chain analogs near water‐vapor interface obtained via MD simulations

Alexey K. Shaytan, Victor A. Ivanov, Konstantin V. Shaitan, Alexei R. Khokhlov

Journal of Computational Chemistry > 31 > 1 > 204 - 216

article

The subspace iteration method in protein normal mode analysis

Reza Sharifi Sedeh, Mark Bathe, Klaus‐Jürgen Bathe

Journal of Computational Chemistry > 31 > 1 > 66 - 74

Normal mode analysis plays an important role in relating the conformational dynamics of proteins to their biological function. The subspace iteration method is a numerical procedure for normal mode analysis that has enjoyed widespread success in the structural mechanics community due to its numerical stability and computational efficiency in calculating the lowest normal modes of large systems. Here,...

article

Excess electron is trapped in a large single molecular cage C₆₀F₆₀

Yin‐Feng Wang, Zhi‐Ru Li, Di Wu, Chia‐Chung Sun, more

Journal of Computational Chemistry > 31 > 1 > 195 - 203

article

Crystal contacts as nature's docking solutions

Evgeny Krissinel

Journal of Computational Chemistry > 31 > 1 > 133 - 143

The assumption that crystal contacts reflect natural macromolecular interactions makes a basis for many studies in structural biology. However, the crystal state may correspond to a global minimum of free energy where biologically relevant interactions are sacrificed in favor to unspecific contacts. A large‐scale docking experiment was performed to assess the extent of misrepresentation of natural...

article

Prediction of membrane spanning segments and topology in β‐barrel membrane proteins at better accuracy

Yu‐yen Ou, Shu‐an Chen, M. Michael Gromiha

Journal of Computational Chemistry > 31 > 1 > 217 - 223

Prediction of membrane spanning segments in β‐barrel outer membrane proteins (OMP) and their topology is an important problem in structural and functional genomics. In this work, we propose a method based on radial basis networks for predicting the number of β‐strands in OMPs and identifying their membrane spanning segments. Our method showed a leave‐one‐out cross validation accuracy of 96% in a set...

article

Can DFT methods correctly and efficiently predict the coordination number of copper(I) complexes? A case study

Tamar Ansbacher, Hemant Kumar Srivastava, Jan M. L. Martin, Avital Shurki

Journal of Computational Chemistry > 31 > 1 > 75 - 83

The coordination number of various experimentally known Cu(I) compounds is studied using density functional theory. Various basis sets are tested, aiming to establish a reliable level for prediction of the coordination number of these and other Cu(I) complexes. It is found that most levels exhibit correct trends, namely, the bulkier ligands demonstrate larger preference for coordination of two ligands...

article

Paired orbitals for different spins equations

Igor Zilberberg, Sergey Ruzankin

Journal of Computational Chemistry > 31 > 1 > 84 - 89

article

Drug efficiency indices for improvement of molecular docking scoring functions

Alfonso T. García‐Sosa, Csaba Hetényi, Uko Maran

Journal of Computational Chemistry > 31 > 1 > 174 - 184

A dataset of protein‐drug complexes with experimental binding energy and crystal structure were analyzed and the performance of different docking engines and scoring functions (as well as components of these) for predicting the free energy of binding and several ligand efficiency indices were compared. The aim was not to evaluate the best docking method, but to determine the effect of different efficiency...

article

Dynamic folding pathway models of the villin headpiece subdomain (HP‐36) structure

In‐Ho Lee, Seung‐Yeon Kim, Jooyoung Lee

Journal of Computational Chemistry > 31 > 1 > 57 - 65

We have investigated the folding pathway of the 36‐residue villin headpiece subdomain (HP‐36) by action‐derived molecular dynamics simulations. The folding is initiated by hydrophobic collapse, after which the concurrent formation of full tertiary structure and α‐helical secondary structure is observed. The collapse is observed to be associated with a couple of specific native contacts contrary to...

article

MOLCAS 7: The Next Generation

Francesco Aquilante, Luca De Vico, Nicolas Ferré, Giovanni Ghigo, more

Journal of Computational Chemistry > 31 > 1 > 224 - 247

Some of the new unique features of the MOLCAS quantum chemistry package version 7 are presented in this report. In particular, the Cholesky decomposition method applied to some quantum chemical methods is described. This approach is used both in the context of a straight forward approximation of the two‐electron integrals and in the generation of so‐called auxiliary basis sets. The article describes...

article

Properties of halogen atoms for representing intermolecular electrostatic interactions related to halogen bonding and their substituent effects

Hajime Torii, Masaki Yoshida

Journal of Computational Chemistry > 31 > 1 > 107 - 116

The electrostatic properties of halogen atoms are studied theoretically in relation to their ability of halogen bonding, which is an attractive intermolecular interaction of a covalently bonded halogen atom with a negatively charged atom of a neighboring molecule. The electric quadrupole (of electronic origin) with a positive zz component Θ_zz of a covalently bonded halogen atom, where the z axis is...

article

Exploration of density functional methods for one‐electron reduction potential of nitrobenzenes

Roman I. Zubatyuk, Leonid Gorb, Oleg V. Shishkin, Mo Qasim, more

Journal of Computational Chemistry > 31 > 1 > 144 - 150

Performance of the set of density functional approaches for calculation of one‐electron reduction potentials of nitroaromatic compounds was investigated. To select the most precise and affordable method, we selected a set of model molecules and investigated effects of basis set, density functional, and solvation model on the calculation of reduction potentials. It was found that the mPWB1K/TZVP method...

article

A computational study of photochemical isomerization reactions of thiophenes

Ming‐Der Su

Journal of Computational Chemistry > 31 > 1 > 43 - 56

The mechanisms of the photochemical isomerization reactions were investigated theoretically using three model systems; 2‐methylthiophene, 2‐cyanothiophene, and 2‐phenylthiophene. The CASSCF (10‐electron/eight‐orbital active space) and MP2‐CAS methods were employed with the 6‐311(d) basis set. Three mechanisms, i.e., the internal cyclization‐isomerization route (path A), the zwitterion‐tricyclic route...

article

Quantum control implemented as combinatorial optimization

Traci Strohecker, Herschel Rabitz

Journal of Computational Chemistry > 31 > 1 > 151 - 153

Optimal control theory provides a general means for designing controls to manipulate quantum phenomena. Traditional implementation requires solving coupled nonlinear equations to obtain the optimal control solution, whereas this work introduces a combinatorial quantum control (CQC) algorithm to avoid this complexity. The CQC technique uses a predetermined toolkit of small time step propagators in...

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FreeMarker template error (HTML_DEBUG mode; use RETHROW in production!)


Java method "org.springframework.web.servlet.support.RequestContext.getMessage(String)" threw an exception when invoked on org.springframework.web.servlet.support.RequestContext object "org.springframework.web.servlet.support.RequestContext@27a9132f"; see cause exception in the Java stack trace.

----
FTL stack trace ("~" means nesting-related):
	- Failed at: ${springMacroRequestContext.getMessag...  [in template "META-INF/freemarker-templates/spring.ftl" in macro "message" at line 28, column 22]
	- Reached through: @spring.message "portal.searchResult...  [in template "META-INF/freemarker-templates/portal/search/facets.ftl" at line 149, column 33]
----

Java stack trace (for programmers):
----
freemarker.core._TemplateModelException: [... Exception message was already printed; see it above ...]
	at freemarker.ext.beans._MethodUtil.newInvocationTemplateModelException(_MethodUtil.java:289)
	at freemarker.ext.beans._MethodUtil.newInvocationTemplateModelException(_MethodUtil.java:261)
	at freemarker.ext.beans.OverloadedMethodsModel.exec(OverloadedMethodsModel.java:65)
	at freemarker.core.MethodCall._eval(MethodCall.java:65)
	at freemarker.core.Expression.eval(Expression.java:81)
	at freemarker.core.DollarVariable.calculateInterpolatedStringOrMarkup(DollarVariable.java:96)
	at freemarker.core.DollarVariable.accept(DollarVariable.java:59)
	at freemarker.core.Environment.visit(Environment.java:363)
	at freemarker.core.Environment.invoke(Environment.java:715)
	at freemarker.core.UnifiedCall.accept(UnifiedCall.java:83)
	at freemarker.core.Environment.visit(Environment.java:327)
	at freemarker.core.Environment.visit(Environment.java:333)
	at freemarker.core.Environment.visit(Environment.java:369)
	at freemarker.core.IteratorBlock$IterationContext.executedNestedContentForCollOrSeqListing(IteratorBlock.java:316)
	at freemarker.core.IteratorBlock$IterationContext.executeNestedContent(IteratorBlock.java:272)
	at freemarker.core.IteratorBlock$IterationContext.accept(IteratorBlock.java:243)
	at freemarker.core.Environment.visitIteratorBlock(Environment.java:596)
	at freemarker.core.IteratorBlock.acceptWithResult(IteratorBlock.java:108)
	at freemarker.core.IteratorBlock.accept(IteratorBlock.java:94)
	at freemarker.core.Environment.visit(Environment.java:327)
	at freemarker.core.Environment.visit(Environment.java:333)
	at freemarker.core.Environment.visit(Environment.java:333)
	at freemarker.core.Environment.visit(Environment.java:333)
	at freemarker.core.Environment.process(Environment.java:306)
	at freemarker.ext.servlet.FreemarkerServlet.processEnvironment(FreemarkerServlet.java:910)
	at freemarker.ext.servlet.FreemarkerServlet.process(FreemarkerServlet.java:879)
	at freemarker.ext.servlet.FreemarkerServlet.doGet(FreemarkerServlet.java:764)
	at org.apache.tiles.request.freemarker.render.FreemarkerRenderer.render(FreemarkerRenderer.java:73)
	at org.apache.tiles.impl.BasicTilesContainer.render(BasicTilesContainer.java:259)
	at org.apache.tiles.template.InsertAttributeModel.renderAttribute(InsertAttributeModel.java:188)
	at org.apache.tiles.template.InsertAttributeModel.execute(InsertAttributeModel.java:132)
	at org.apache.tiles.jsp.taglib.InsertAttributeTag.doTag(InsertAttributeTag.java:299)
	at freemarker.ext.jsp.SimpleTagDirectiveModel.execute(SimpleTagDirectiveModel.java:92)
	at freemarker.core.Environment.visit(Environment.java:427)
	at freemarker.core.UnifiedCall.accept(UnifiedCall.java:101)
	at freemarker.core.Environment.visit(Environment.java:327)
	at freemarker.core.Environment.visit(Environment.java:333)
	at freemarker.core.Environment.process(Environment.java:306)
	at freemarker.ext.servlet.FreemarkerServlet.processEnvironment(FreemarkerServlet.java:910)
	at freemarker.ext.servlet.FreemarkerServlet.process(FreemarkerServlet.java:879)
	at freemarker.ext.servlet.FreemarkerServlet.doGet(FreemarkerServlet.java:764)
	at org.apache.tiles.request.freemarker.render.FreemarkerRenderer.render(FreemarkerRenderer.java:73)
	at org.apache.tiles.impl.BasicTilesContainer.render(BasicTilesContainer.java:259)
	at org.apache.tiles.impl.BasicTilesContainer.render(BasicTilesContainer.java:397)
	at org.apache.tiles.impl.BasicTilesContainer.render(BasicTilesContainer.java:238)
	at org.apache.tiles.impl.BasicTilesContainer.render(BasicTilesContainer.java:221)
	at org.apache.tiles.renderer.DefinitionRenderer.render(DefinitionRenderer.java:59)
	at org.apache.tiles.impl.BasicTilesContainer.render(BasicTilesContainer.java:259)
	at org.apache.tiles.template.InsertAttributeModel.renderAttribute(InsertAttributeModel.java:188)
	at org.apache.tiles.template.InsertAttributeModel.execute(InsertAttributeModel.java:132)
	at org.apache.tiles.jsp.taglib.InsertAttributeTag.doTag(InsertAttributeTag.java:299)
	at freemarker.ext.jsp.SimpleTagDirectiveModel.execute(SimpleTagDirectiveModel.java:92)
	at freemarker.core.Environment.visit(Environment.java:427)
	at freemarker.core.UnifiedCall.accept(UnifiedCall.java:101)
	at freemarker.core.Environment.visit(Environment.java:327)
	at freemarker.core.Environment.visit(Environment.java:333)
	at freemarker.core.Environment.process(Environment.java:306)
	at freemarker.ext.servlet.FreemarkerServlet.processEnvironment(FreemarkerServlet.java:910)
	at freemarker.ext.servlet.FreemarkerServlet.process(FreemarkerServlet.java:879)
	at freemarker.ext.servlet.FreemarkerServlet.doGet(FreemarkerServlet.java:764)
	at org.apache.tiles.request.freemarker.render.FreemarkerRenderer.render(FreemarkerRenderer.java:73)
	at org.apache.tiles.impl.BasicTilesContainer.render(BasicTilesContainer.java:259)
	at org.apache.tiles.impl.BasicTilesContainer.render(BasicTilesContainer.java:397)
	at org.apache.tiles.impl.BasicTilesContainer.render(BasicTilesContainer.java:238)
	at org.apache.tiles.impl.BasicTilesContainer.render(BasicTilesContainer.java:221)
	at org.apache.tiles.renderer.DefinitionRenderer.render(DefinitionRenderer.java:59)
	at org.apache.tiles.impl.BasicTilesContainer.render(BasicTilesContainer.java:259)
	at org.apache.tiles.template.InsertAttributeModel.renderAttribute(InsertAttributeModel.java:188)
	at org.apache.tiles.template.InsertAttributeModel.execute(InsertAttributeModel.java:132)
	at org.apache.tiles.jsp.taglib.InsertAttributeTag.doTag(InsertAttributeTag.java:299)
	at freemarker.ext.jsp.SimpleTagDirectiveModel.execute(SimpleTagDirectiveModel.java:92)
	at freemarker.core.Environment.visit(Environment.java:427)
	at freemarker.core.UnifiedCall.accept(UnifiedCall.java:101)
	at freemarker.core.Environment.visit(Environment.java:327)
	at freemarker.core.Environment.visit(Environment.java:333)
	at freemarker.core.Environment.process(Environment.java:306)
	at freemarker.ext.servlet.FreemarkerServlet.processEnvironment(FreemarkerServlet.java:910)
	at freemarker.ext.servlet.FreemarkerServlet.process(FreemarkerServlet.java:879)
	at freemarker.ext.servlet.FreemarkerServlet.doGet(FreemarkerServlet.java:764)
	at org.apache.tiles.request.freemarker.render.FreemarkerRenderer.render(FreemarkerRenderer.java:73)
	at org.apache.tiles.impl.BasicTilesContainer.render(BasicTilesContainer.java:259)
	at org.apache.tiles.impl.BasicTilesContainer.render(BasicTilesContainer.java:397)
	at org.apache.tiles.impl.BasicTilesContainer.render(BasicTilesContainer.java:238)
	at org.apache.tiles.impl.BasicTilesContainer.render(BasicTilesContainer.java:221)
	at org.apache.tiles.renderer.DefinitionRenderer.render(DefinitionRenderer.java:59)
	at org.springframework.web.servlet.view.tiles3.TilesView.renderMergedOutputModel(TilesView.java:132)
	at pl.edu.icm.synat.common.ui.tiles.FreeMarkerAndTilesView.renderMergedOutputModel(FreeMarkerAndTilesView.java:148)
	at org.springframework.web.servlet.view.AbstractView.render(AbstractView.java:303)
	at org.springframework.web.servlet.DispatcherServlet.render(DispatcherServlet.java:1243)
	at org.springframework.web.servlet.DispatcherServlet.processDispatchResult(DispatcherServlet.java:1027)
	at org.springframework.web.servlet.DispatcherServlet.doDispatch(DispatcherServlet.java:971)
	at org.springframework.web.servlet.DispatcherServlet.doService(DispatcherServlet.java:893)
	at org.springframework.web.servlet.FrameworkServlet.processRequest(FrameworkServlet.java:965)
	at org.springframework.web.servlet.FrameworkServlet.doGet(FrameworkServlet.java:856)
	at javax.servlet.http.HttpServlet.service(HttpServlet.java:620)
	at org.springframework.web.servlet.FrameworkServlet.service(FrameworkServlet.java:841)
	at javax.servlet.http.HttpServlet.service(HttpServlet.java:727)
	at org.apache.catalina.core.ApplicationFilterChain.internalDoFilter(ApplicationFilterChain.java:303)
	at org.apache.catalina.core.ApplicationFilterChain.doFilter(ApplicationFilterChain.java:208)
	at org.apache.tomcat.websocket.server.WsFilter.doFilter(WsFilter.java:52)
	at org.apache.catalina.core.ApplicationFilterChain.internalDoFilter(ApplicationFilterChain.java:241)
	at org.apache.catalina.core.ApplicationFilterChain.doFilter(ApplicationFilterChain.java:208)
	at org.springframework.security.web.FilterChainProxy$VirtualFilterChain.doFilter(FilterChainProxy.java:316)
	at org.springframework.security.web.access.intercept.FilterSecurityInterceptor.invoke(FilterSecurityInterceptor.java:126)
	at org.springframework.security.web.access.intercept.FilterSecurityInterceptor.doFilter(FilterSecurityInterceptor.java:90)
	at org.springframework.security.web.FilterChainProxy$VirtualFilterChain.doFilter(FilterChainProxy.java:330)
	at org.springframework.security.web.access.ExceptionTranslationFilter.doFilter(ExceptionTranslationFilter.java:114)
	at org.springframework.security.web.FilterChainProxy$VirtualFilterChain.doFilter(FilterChainProxy.java:330)
	at org.springframework.security.web.session.SessionManagementFilter.doFilter(SessionManagementFilter.java:122)
	at org.springframework.security.web.FilterChainProxy$VirtualFilterChain.doFilter(FilterChainProxy.java:330)
	at org.springframework.security.web.authentication.AnonymousAuthenticationFilter.doFilter(AnonymousAuthenticationFilter.java:111)
	at org.springframework.security.web.FilterChainProxy$VirtualFilterChain.doFilter(FilterChainProxy.java:330)
	at org.springframework.security.web.authentication.rememberme.RememberMeAuthenticationFilter.doFilter(RememberMeAuthenticationFilter.java:149)
	at org.springframework.security.web.FilterChainProxy$VirtualFilterChain.doFilter(FilterChainProxy.java:330)
	at org.springframework.security.web.servletapi.SecurityContextHolderAwareRequestFilter.doFilter(SecurityContextHolderAwareRequestFilter.java:168)
	at org.springframework.security.web.FilterChainProxy$VirtualFilterChain.doFilter(FilterChainProxy.java:330)
	at org.springframework.security.web.savedrequest.RequestCacheAwareFilter.doFilter(RequestCacheAwareFilter.java:48)
	at org.springframework.security.web.FilterChainProxy$VirtualFilterChain.doFilter(FilterChainProxy.java:330)
	at org.springframework.security.web.FilterChainProxy.doFilterInternal(FilterChainProxy.java:207)
	at org.springframework.security.web.FilterChainProxy.doFilter(FilterChainProxy.java:184)
	at org.springframework.security.web.FilterChainProxy$VirtualFilterChain.doFilter(FilterChainProxy.java:330)
	at org.springframework.security.web.authentication.AbstractAuthenticationProcessingFilter.doFilter(AbstractAuthenticationProcessingFilter.java:205)
	at org.springframework.security.web.FilterChainProxy$VirtualFilterChain.doFilter(FilterChainProxy.java:330)
	at org.jasig.cas.client.session.SingleSignOutFilter.doFilter(SingleSignOutFilter.java:100)
	at org.springframework.security.web.FilterChainProxy$VirtualFilterChain.doFilter(FilterChainProxy.java:330)
	at org.springframework.security.web.authentication.AbstractAuthenticationProcessingFilter.doFilter(AbstractAuthenticationProcessingFilter.java:205)
	at org.springframework.security.web.FilterChainProxy$VirtualFilterChain.doFilter(FilterChainProxy.java:330)
	at org.springframework.security.web.authentication.logout.LogoutFilter.doFilter(LogoutFilter.java:120)
	at org.springframework.security.web.FilterChainProxy$VirtualFilterChain.doFilter(FilterChainProxy.java:330)
	at org.springframework.security.web.authentication.logout.LogoutFilter.doFilter(LogoutFilter.java:120)
	at org.springframework.security.web.FilterChainProxy$VirtualFilterChain.doFilter(FilterChainProxy.java:330)
	at org.springframework.security.web.header.HeaderWriterFilter.doFilterInternal(HeaderWriterFilter.java:64)
	at org.springframework.web.filter.OncePerRequestFilter.doFilter(OncePerRequestFilter.java:107)
	at org.springframework.security.web.FilterChainProxy$VirtualFilterChain.doFilter(FilterChainProxy.java:330)
	at org.springframework.security.web.context.request.async.WebAsyncManagerIntegrationFilter.doFilterInternal(WebAsyncManagerIntegrationFilter.java:53)
	at org.springframework.web.filter.OncePerRequestFilter.doFilter(OncePerRequestFilter.java:107)
	at org.springframework.security.web.FilterChainProxy$VirtualFilterChain.doFilter(FilterChainProxy.java:330)
	at org.springframework.security.web.session.ConcurrentSessionFilter.doFilter(ConcurrentSessionFilter.java:133)
	at org.springframework.security.web.FilterChainProxy$VirtualFilterChain.doFilter(FilterChainProxy.java:330)
	at org.springframework.security.web.context.SecurityContextPersistenceFilter.doFilter(SecurityContextPersistenceFilter.java:91)
	at org.springframework.security.web.FilterChainProxy$VirtualFilterChain.doFilter(FilterChainProxy.java:330)
	at org.springframework.security.web.access.channel.ChannelProcessingFilter.doFilter(ChannelProcessingFilter.java:152)
	at org.springframework.security.web.FilterChainProxy$VirtualFilterChain.doFilter(FilterChainProxy.java:330)
	at org.springframework.security.saml.metadata.MetadataGeneratorFilter.doFilter(MetadataGeneratorFilter.java:87)
	at org.springframework.security.web.FilterChainProxy$VirtualFilterChain.doFilter(FilterChainProxy.java:330)
	at pl.edu.icm.synat.portal.web.security.PortalLocaleFilter.doFilterInternal(PortalLocaleFilter.java:51)
	at org.springframework.web.filter.OncePerRequestFilter.doFilter(OncePerRequestFilter.java:107)
	at org.springframework.security.web.FilterChainProxy$VirtualFilterChain.doFilter(FilterChainProxy.java:330)
	at org.springframework.security.web.FilterChainProxy.doFilterInternal(FilterChainProxy.java:213)
	at org.springframework.security.web.FilterChainProxy.doFilter(FilterChainProxy.java:176)
	at org.springframework.web.filter.DelegatingFilterProxy.invokeDelegate(DelegatingFilterProxy.java:344)
	at org.springframework.web.filter.DelegatingFilterProxy.doFilter(DelegatingFilterProxy.java:261)
	at org.apache.catalina.core.ApplicationFilterChain.internalDoFilter(ApplicationFilterChain.java:241)
	at org.apache.catalina.core.ApplicationFilterChain.doFilter(ApplicationFilterChain.java:208)
	at ch.qos.logback.classic.helpers.MDCInsertingServletFilter.doFilter(MDCInsertingServletFilter.java:51)
	at org.apache.catalina.core.ApplicationFilterChain.internalDoFilter(ApplicationFilterChain.java:241)
	at org.apache.catalina.core.ApplicationFilterChain.doFilter(ApplicationFilterChain.java:208)
	at org.springframework.web.filter.CharacterEncodingFilter.doFilterInternal(CharacterEncodingFilter.java:85)
	at org.springframework.web.filter.OncePerRequestFilter.doFilter(OncePerRequestFilter.java:107)
	at org.apache.catalina.core.ApplicationFilterChain.internalDoFilter(ApplicationFilterChain.java:241)
	at org.apache.catalina.core.ApplicationFilterChain.doFilter(ApplicationFilterChain.java:208)
	at pl.edu.icm.synat.portal.web.security.RemoteIpFilter.doFilter(RemoteIpFilter.java:75)
	at org.apache.catalina.core.ApplicationFilterChain.internalDoFilter(ApplicationFilterChain.java:241)
	at org.apache.catalina.core.ApplicationFilterChain.doFilter(ApplicationFilterChain.java:208)
	at net.bull.javamelody.MonitoringFilter.doFilter(MonitoringFilter.java:219)
	at net.bull.javamelody.MonitoringFilter.doFilter(MonitoringFilter.java:196)
	at org.apache.catalina.core.ApplicationFilterChain.internalDoFilter(ApplicationFilterChain.java:241)
	at org.apache.catalina.core.ApplicationFilterChain.doFilter(ApplicationFilterChain.java:208)
	at org.apache.catalina.core.StandardWrapperValve.invoke(StandardWrapperValve.java:220)
	at org.apache.catalina.core.StandardContextValve.invoke(StandardContextValve.java:122)
	at org.apache.catalina.authenticator.AuthenticatorBase.invoke(AuthenticatorBase.java:504)
	at org.apache.catalina.core.StandardHostValve.invoke(StandardHostValve.java:170)
	at org.apache.catalina.valves.ErrorReportValve.invoke(ErrorReportValve.java:103)
	at org.apache.catalina.core.StandardEngineValve.invoke(StandardEngineValve.java:116)
	at org.apache.catalina.connector.CoyoteAdapter.service(CoyoteAdapter.java:421)
	at org.apache.coyote.ajp.AjpProcessor.process(AjpProcessor.java:190)
	at org.apache.coyote.AbstractProtocol$AbstractConnectionHandler.process(AbstractProtocol.java:611)
	at org.apache.tomcat.util.net.JIoEndpoint$SocketProcessor.run(JIoEndpoint.java:314)
	at java.util.concurrent.ThreadPoolExecutor.runWorker(ThreadPoolExecutor.java:1142)
	at java.util.concurrent.ThreadPoolExecutor$Worker.run(ThreadPoolExecutor.java:617)
	at org.apache.tomcat.util.threads.TaskThread$WrappingRunnable.run(TaskThread.java:61)
	at java.lang.Thread.run(Thread.java:745)
Caused by: org.springframework.context.NoSuchMessageException: No message found under code 'portal.searchResult.facet.^journalVolume^journalNumber' for locale 'en'.
	at org.springframework.context.support.AbstractMessageSource.getMessage(AbstractMessageSource.java:159)
	at org.springframework.context.support.DelegatingMessageSource.getMessage(DelegatingMessageSource.java:66)
	at org.springframework.context.support.AbstractApplicationContext.getMessage(AbstractApplicationContext.java:1129)
	at org.springframework.web.servlet.support.RequestContext.getMessage(RequestContext.java:712)
	at org.springframework.web.servlet.support.RequestContext.getMessage(RequestContext.java:678)
	at sun.reflect.GeneratedMethodAccessor237.invoke(Unknown Source)
	at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43)
	at java.lang.reflect.Method.invoke(Method.java:497)
	at freemarker.ext.beans.BeansWrapper.invokeMethod(BeansWrapper.java:1458)
	at freemarker.ext.beans.ReflectionCallableMemberDescriptor.invokeMethod(ReflectionCallableMemberDescriptor.java:56)
	at freemarker.ext.beans.MemberAndArguments.invokeMethod(MemberAndArguments.java:51)
	at freemarker.ext.beans.OverloadedMethodsModel.exec(OverloadedMethodsModel.java:61)
	... 179 more

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Journal of Computational Chemistry

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