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class="ant-breadcrumb-separator">></span></li></ol></nav><div class="content" data-v-27800046><div class="left" data-v-27800046><div class="leftHeader" data-v-27800046><img src="https://static.ais.cn/resource/common/2024/04/313240430160458678.png" class="img" alt="计算模拟" data-v-27800046><div class="desWrap" data-v-27800046><div data-v-27800046><div class="fs22 f600 c-333 oneLine name" data-v-27800046>计算模拟</div><div class="mt5 c-666 fs14 twoLine" data-v-27800046>计算化学与分子模拟定制服务</div><div class="tag oneLine mt5" data-v-27800046>全程跟踪</div><div class="tag oneLine mt5" data-v-27800046>高效服务</div><div class="tag oneLine mt5" data-v-27800046>资深团队</div><div class="tag oneLine mt5" data-v-27800046>信息保密</div></div><div class="btnsWrap" data-v-27800046><div data-v-27800046><div class="applyBtn" data-v-27800046> 申请匹配 </div><span class="consultBtn" data-v-27800046>咨询客服</span></div><div class="share ml52" data-v-27800046 data-v-be2c521a><span class="c-666 title" data-v-be2c521a>分享给朋友:</span><div class="wechat ml20" data-v-be2c521a><img src="https://img.ais.cn/school/images/course/weixin.png" data-v-be2c521a><div class="code" data-v-be2c521a><div class="qrcode borderAll" data-v-be2c521a data-v-ec45b2e5><canvas style="width:100px;height:100px;"></canvas></div></div></div><div class="ml20 hand" data-v-be2c521a><img src="https://img.ais.cn/school/images/course/qq.png" data-v-be2c521a></div><div class="ml20 hand" data-v-be2c521a><img src="https://img.ais.cn/school/images/course/weibo.png" data-v-be2c521a></div></div></div></div></div><div class="ueEditorStyle pt20 pb20 pl25 pr25 bg-fff mt20" data-v-27800046><p><span style="font-size: 20px;"><strong>服务介绍</strong></span></p><p>在现代化学研究和材料科学领域，计算化学和分子模拟已经成为不可或缺的工具。它们能够在分子层面提供深入洞察，帮助研究人员和工程师在实验前预测化合物的性质、设计新材料、探索反应机理等。艾思提供的计算化学与分子模拟定制服务致力于为客户提供专业、高效、定制化的计算化学解决方案，从而加速研究过程、降低研发成本和时间。</p><p><br/></p><p><span style="font-size: 20px;"><strong>服务内容</strong></span></p><p><span style="font-size: 20px;"></span></p><table class="UEditorTable" style="width: 850px;"><tbody><tr class="firstRow"><td width="274" valign="top" style="word-break: break-all;"><img src="https://img.ais.cn/school/img/con1.36ddc79.png"/></td><td width="274" valign="top" style="word-break: break-all;"><img src="https://img.ais.cn/school/img/con2.b8e0e6f.png"/></td><td width="274" valign="top" style="word-break: break-all;"><img src="https://img.ais.cn/school/img/con3.0113fc7.png"/></td></tr><tr><td width="274" valign="top" style="word-break: break-all;"><p><span style="font-size: 18px;"><strong>分子动力学模拟</strong></span></p><p>针对小分子-蛋白质体系，纳米颗粒，气-液界面、小分子在界面的吸附等开展计算。涉及吉布斯自由能的mmpbsa、PMF等计算方法也可完成。</p></td><td width="274" valign="top" style="word-break: break-all;"><span style="font-size: 18px;"><strong>量子化学计算</strong></span><p>密度泛函方法计算，可针对单一或多尺度体系开展运算。结构优化、过渡态搜索、激发态计算、小分子在界面的吸附能等均可。</p></td><td width="274" valign="top" style="word-break: break-all;"><span style="font-size: 18px;"><strong>分子对接</strong></span><p>计算小分子和生物蛋白分子的结合能，以及结合后的构象，常用的软件有AutoDock、SwissDock等。涉及小分子的结构优化和处理、蛋白分子的结构处理、结合位点的选择等。</p></td></tr><tr><td valign="top" colspan="1" rowspan="1" style="word-break: break-all;"><img src="https://img.ais.cn/school/img/con4.684a4bc.png"/></td><td valign="top" colspan="1" rowspan="1" style="word-break: break-all;"><img src="https://img.ais.cn/school/img/con6.fab6797.png"/></td><td valign="top" colspan="1" rowspan="1" style="word-break: break-all;"><img src="https://img.ais.cn/school/img/con5.a282e80.png"/></td></tr><tr><td valign="top" colspan="1" rowspan="1" style="word-break: break-all;"><p><span style="font-size: 18px;"><strong>定量构效关系(QSAR)</strong></span></p><p>计算化学结构参数，并与生物活性或理化性质建立相关关系。涉及小分子的结构优化和处理、回归模型的建立、模型预测能力的验证。</p></td><td valign="top" colspan="1" rowspan="1" style="word-break: break-all;"><p><span style="font-size: 18px;"><strong>计算性质</strong></span></p><p>化合物的键长、键角，电荷密度分布;化学反应的反应路径、反应机理;体系的热力学（零点能，嫡，自由能等）和动力学性质（扩散系数和粘性系数等)﹔化合物/污染物-生物活性/毒性/理化性质。</p></td><td valign="top" colspan="1" rowspan="1" style="word-break: break-all;"><p><span style="font-size: 18px;"><strong>其他服务</strong></span></p><p>包括药物分子的虚拟筛选、蛋白的同源模建、流体力学模拟、数据库构建、生物信息学等。</p></td></tr></tbody></table><p><span style="font-size: 20px;"><strong><br/></strong></span></p><p><span style="font-size: 20px;"></span><span style="font-size: 20px;"><strong>服务优势</strong></span></p><p><img src="https://static.ais.cn/resource/editor/2024/03/309240327153142411.png" alt="image.png"/></p><p><span style="font-size: 20px;"><strong><br/></strong></span></p><p><span style="font-size: 20px;"><strong>服务流程</strong></span></p><p><span style="font-size: 20px;"></span></p><ol class=" list-paddingleft-2"><li><p>初步咨询：了解客户研究目的和需求，提供初步解决方案。</p></li><li><p>方案设计：根据需求详细制定服务计划和时间表。</p></li><li><p>执行服务：开始执行定制化的计算化学与分子模拟项目。</p></li><li><p>结果分析与报告：提供详细的研究报告，包括计算方法、过程、结果及结论分析。</p></li><li><p>后续支持：项目完成后，提供后续技术咨询与支持服务。</p></li></ol><p><br/></p></div></div><div class="right" data-v-27800046><div class="rightHeader" data-v-27800046><img src="https://img.ais.cn/school/images/promote/titleBg.png" class="titleBg" data-v-27800046><img src="https://img.ais.cn/school/images/promote/code.png" width="138" data-v-27800046><div class="mt20 f500 c-333" data-v-27800046> 立即添加好友，了解更多 </div></div><div class="Tops" data-v-27800046><div class="fs16 f500 c-333" data-v-27800046> 相关推荐 <a href="/scientific/course" class="topsMore" data-v-27800046><span class="fs12" data-v-27800046>查看更多</span><img src="https://img.ais.cn/school/images/index/right-circle.png" class="img" data-v-27800046></a></div><a href="/scientificDetail/42" class="topItem" data-v-27800046><img 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id="__NUXT_DATA__">[["ShallowReactive",1],{"data":2,"state":43,"once":46,"_errors":47,"serverRendered":49,"path":50,"pinia":51},["ShallowReactive",3],{"$gSEbk5izbx":4,"$ol7CzHrh9c":15},{"code":5,"data":6},0,{"price":5,"domain":7,"name":8,"description":9,"tag":10,"type":11,"poster":12,"studyNumber":5,"categoryId":5,"outcome":7,"content":13,"faculty":14},"","计算模拟","计算化学与分子模拟定制服务","全程跟踪,高效服务,资深团队,信息保密",4,"/resource/common/2024/04/313240430160458678.png","\u003Cp>\u003Cspan style=\"font-size: 20px;\">\u003Cstrong>服务介绍\u003C/strong>\u003C/span>\u003C/p>\u003Cp>在现代化学研究和材料科学领域，计算化学和分子模拟已经成为不可或缺的工具。它们能够在分子层面提供深入洞察，帮助研究人员和工程师在实验前预测化合物的性质、设计新材料、探索反应机理等。艾思提供的计算化学与分子模拟定制服务致力于为客户提供专业、高效、定制化的计算化学解决方案，从而加速研究过程、降低研发成本和时间。\u003C/p>\u003Cp>\u003Cbr/>\u003C/p>\u003Cp>\u003Cspan style=\"font-size: 20px;\">\u003Cstrong>服务内容\u003C/strong>\u003C/span>\u003C/p>\u003Cp>\u003Cspan style=\"font-size: 20px;\">\u003C/span>\u003C/p>\u003Ctable class=\"UEditorTable\" style=\"width: 850px;\">\u003Ctbody>\u003Ctr class=\"firstRow\">\u003Ctd width=\"274\" valign=\"top\" style=\"word-break: break-all;\">\u003Cimg src=\"https://img.ais.cn/school/img/con1.36ddc79.png\"/>\u003C/td>\u003Ctd width=\"274\" valign=\"top\" style=\"word-break: break-all;\">\u003Cimg src=\"https://img.ais.cn/school/img/con2.b8e0e6f.png\"/>\u003C/td>\u003Ctd width=\"274\" valign=\"top\" style=\"word-break: break-all;\">\u003Cimg src=\"https://img.ais.cn/school/img/con3.0113fc7.png\"/>\u003C/td>\u003C/tr>\u003Ctr>\u003Ctd width=\"274\" valign=\"top\" style=\"word-break: break-all;\">\u003Cp>\u003Cspan style=\"font-size: 18px;\">\u003Cstrong>分子动力学模拟\u003C/strong>\u003C/span>\u003C/p>\u003Cp>针对小分子-蛋白质体系，纳米颗粒，气-液界面、小分子在界面的吸附等开展计算。涉及吉布斯自由能的mmpbsa、PMF等计算方法也可完成。\u003C/p>\u003C/td>\u003Ctd width=\"274\" valign=\"top\" style=\"word-break: break-all;\">\u003Cspan style=\"font-size: 18px;\">\u003Cstrong>量子化学计算\u003C/strong>\u003C/span>\u003Cp>密度泛函方法计算，可针对单一或多尺度体系开展运算。结构优化、过渡态搜索、激发态计算、小分子在界面的吸附能等均可。\u003C/p>\u003C/td>\u003Ctd width=\"274\" valign=\"top\" style=\"word-break: break-all;\">\u003Cspan style=\"font-size: 18px;\">\u003Cstrong>分子对接\u003C/strong>\u003C/span>\u003Cp>计算小分子和生物蛋白分子的结合能，以及结合后的构象，常用的软件有AutoDock、SwissDock等。涉及小分子的结构优化和处理、蛋白分子的结构处理、结合位点的选择等。\u003C/p>\u003C/td>\u003C/tr>\u003Ctr>\u003Ctd valign=\"top\" colspan=\"1\" rowspan=\"1\" style=\"word-break: break-all;\">\u003Cimg src=\"https://img.ais.cn/school/img/con4.684a4bc.png\"/>\u003C/td>\u003Ctd valign=\"top\" colspan=\"1\" rowspan=\"1\" style=\"word-break: break-all;\">\u003Cimg src=\"https://img.ais.cn/school/img/con6.fab6797.png\"/>\u003C/td>\u003Ctd valign=\"top\" colspan=\"1\" rowspan=\"1\" style=\"word-break: break-all;\">\u003Cimg src=\"https://img.ais.cn/school/img/con5.a282e80.png\"/>\u003C/td>\u003C/tr>\u003Ctr>\u003Ctd valign=\"top\" colspan=\"1\" rowspan=\"1\" style=\"word-break: break-all;\">\u003Cp>\u003Cspan style=\"font-size: 18px;\">\u003Cstrong>定量构效关系(QSAR)\u003C/strong>\u003C/span>\u003C/p>\u003Cp>计算化学结构参数，并与生物活性或理化性质建立相关关系。涉及小分子的结构优化和处理、回归模型的建立、模型预测能力的验证。\u003C/p>\u003C/td>\u003Ctd valign=\"top\" colspan=\"1\" rowspan=\"1\" style=\"word-break: break-all;\">\u003Cp>\u003Cspan style=\"font-size: 18px;\">\u003Cstrong>计算性质\u003C/strong>\u003C/span>\u003C/p>\u003Cp>化合物的键长、键角，电荷密度分布;化学反应的反应路径、反应机理;体系的热力学（零点能，嫡，自由能等）和动力学性质（扩散系数和粘性系数等)﹔化合物/污染物-生物活性/毒性/理化性质。\u003C/p>\u003C/td>\u003Ctd valign=\"top\" colspan=\"1\" rowspan=\"1\" style=\"word-break: break-all;\">\u003Cp>\u003Cspan style=\"font-size: 18px;\">\u003Cstrong>其他服务\u003C/strong>\u003C/span>\u003C/p>\u003Cp>包括药物分子的虚拟筛选、蛋白的同源模建、流体力学模拟、数据库构建、生物信息学等。\u003C/p>\u003C/td>\u003C/tr>\u003C/tbody>\u003C/table>\u003Cp>\u003Cspan style=\"font-size: 20px;\">\u003Cstrong>\u003Cbr/>\u003C/strong>\u003C/span>\u003C/p>\u003Cp>\u003Cspan style=\"font-size: 20px;\">\u003C/span>\u003Cspan style=\"font-size: 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